60188429
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10.6224
9.3342
6.9845
2.9789
8.1591
7.3495
10.7355
12.9056
8.6585
7.8495
9.4612
9.1532
8.3495
7.0404
10.4128
9.741
7.5727
6.025
6.6645
5.644
5.3221
11.3233
4.9777
12.3178
12.5966
13.9056
13.4056
14.2146
3.9988
5.2904
3.3325
4.6241
3.6452
2
9.3468
7.1624
9.899
8.872
8.9559
8.2847
10.498
11.0324
7.0705
7.2092
8.0749
5.8403
4.7162
10.9877
11.2124
10.766
11.4942
12.875
12.1469
14.512
13.8408
12.0302
12.2866
12.9907
13.8204
14.5246
14.781
3.8049
5.8974
2.7256
4.818
1.8734
1.3931
2.1266
1.088
-2.8649
3.0724
4.8992
-1.1432
1.3403
-1.8468
-3.3603
0.3892
-0.1986
-0.1972
-1.1423
1.3403
0.3892
0.1102
-1.9514
-1.9532
0.157
2.125
1.9163
0.9256
-2.6558
2.662
-2.5513
-4.3114
-3.3603
-4.8992
-4.3114
2.4579
3.6119
3.2036
4.3576
4.1534
4.695
0.8879
-0.6991
-0.6362
-1.6949
1.4692
1.9569
-0.5039
0.0875
-1.5897
-2.4554
-2.3168
-0.4349
0.7944
-1.2804
1.2786
-2.9276
-3.2518
-2.2795
-1.9553
-3.2314
-2.7437
-4.0592
-4.8483
-5.3599
-5.3599
-4.8483
-4.0592
1.869
3.7384
3.077
4.9465
5.302
4.5685
4.0881
8
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
844
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB800000000000000000000000000000162C58000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-6-keto-7-(4-methoxyphenyl)-1-methyl-3-methylol-N-(2-pyrrolidinoethyl)-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H34N4O4/c1-28-23-20(21(16-31)24(28)25(32)27-11-14-29-12-3-4-13-29)15-30-22(23)10-9-19(26(30)33)17-5-7-18(34-2)8-6-17/h5-10,20-21,23-24,31H,3-4,11-16H2,1-2H3,(H,27,32)/t20-,21-,23+,24-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KQGNKEOAGCWYJN-ZQRMPTRQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
466.258006
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H34N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
466.57256
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCC5)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([C@H]1C(=O)NCCN5CCCC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
85.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
466.258006
34
4
4
0
0
0
0
0
1
2