73400
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90
9
13
22
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14
24
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48
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1
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1
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2
1
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1
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1
9
7
11
19
47
1
1
10
8
12
20
48
1
1
1
5
255
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4.6901
2.8774
4.6901
2.8311
9.8678
11.6113
9.0882
7.2632
8.1821
6.3692
7.2882
5.4632
9.0882
7.2391
8.1821
6.3214
7.2882
5.44
8.1706
6.3808
6.4222
9.9523
4.6089
8.1387
9.0307
6.4222
7.2526
4.5627
5.5561
3.7316
5.5561
3.7085
9.0192
9.9025
8.1127
7.2641
9.8794
8.996
8.9845
8.1359
10.7627
10.7511
4.6901
2
4.6901
2.808
8.716
6.9103
9.699
9.2972
7.4346
7.8522
8.5758
7.7775
5.906
6.7038
7.5613
7.9518
6.1755
5.769
6.4222
9.6402
10.488
10.2643
4.6233
8.4383
8.6815
7.8391
6.4222
4.5484
8.4787
9.9097
8.1056
6.7308
9.5178
8.143
11.3032
4.0701
4.6901
5.3101
1.7025
1.456
2.2975
5.3101
4.6901
4.0701
2.1881
2.7936
3.4278
12.1518
3.4836
-3.4844
5.4836
-5.4839
-0.5708
0.4091
3.9628
-4.0652
3.449
-3.5305
3.9836
-4.0444
5.0044
-5.1066
5.5183
-5.5993
4.9836
-5.0441
2.449
-2.5306
3.4836
3.4595
-3.5245
-3.582
1.9391
5.4836
-2.0406
-5.524
3.9836
-4.0043
4.9836
-5.0041
0.9391
2.429
-2.5506
-1.0407
0.4291
-1.0607
-2.0607
-0.5508
1.919
0.9191
2.4836
-3.9643
6.4836
-6.4836
3.1338
-3.2278
4.8984
5.5881
-5.6949
-5.0146
5.9973
5.9881
-6.0596
-6.0873
2.5638
1.8689
-1.9456
-2.6312
2.8636
2.9237
3.1474
3.9952
-2.9046
-4.1248
-3.2824
-3.0392
6.1036
-6.1438
0.6354
3.049
-3.1706
-0.7245
-2.3769
0.0692
2.2228
2.4836
1.8636
2.4836
-3.4203
-4.2618
-4.5082
6.4836
7.1036
6.4836
-6.4693
-7.1035
-6.498
0.7129
6
5
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12
17
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33
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41
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23
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41
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39
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42
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
933
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000000000000000000000000000000000000003C78C1820000000000B15400001E00000800000C2CC198063206830006008002204200008208002020000888000E8C880D262286B11B86782BE4C0118BB807B0D0F30EA0000100001040004000020000208000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AQASRZOCERRGBL-ROJLCIKYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
624.319937
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C38H44N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
624.76576
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
72.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
624.319937
46
2
2
0
0
0
0
0
1
3