60193559
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9
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9.2899
8.0017
5.652
4.9368
6.8266
6.0169
9.403
12.5676
7.326
6.5169
8.1287
7.8207
7.0169
5.7079
9.0803
6.2402
8.4084
4.6925
5.332
6.6485
4.3115
3.9896
9.9908
3.6452
10.9853
3.9579
2.6663
11.5731
3.2916
2
2.3127
13.1554
12.9743
5.2495
8.0143
5.8299
8.5665
7.5394
7.6234
6.9521
9.1655
9.6998
5.8087
5.7268
4.5078
6.0826
6.9017
7.2145
3.3836
9.6551
9.8798
9.4335
10.1616
11.5425
10.8144
2.4724
11.0158
11.744
3.4855
1.3931
1.8996
13.5407
13.2265
12.4079
12.6538
13.5198
13.657
5.8384
5.4434
4.6606
0.7375
-3.2154
2.7219
3.4655
-1.4937
0.9897
-2.1974
-3.6063
0.0387
-0.5491
-0.5477
-1.4929
0.9897
0.0387
-0.2403
-2.3038
-2.3019
-0.1936
1.7745
-3.2166
1.5658
0.5751
-3.0064
2.3115
-2.9018
3.2614
2.1074
-3.7109
4.0071
2.8531
3.8029
-4.4154
-2.6928
4.4154
0.5374
-1.0496
-0.9867
-2.0454
1.1186
1.6064
-0.8544
-0.263
-1.8585
-2.6514
-0.7854
-3.4698
-3.7826
-2.9634
0.4439
-1.6309
0.928
-3.2782
-3.6024
-2.6301
-2.3059
1.5184
-3.9826
-4.3068
4.596
2.7265
4.2653
-2.945
-2.1264
-2.4406
-4.7798
-4.9169
-4.0509
4.2215
5.0043
4.6092
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
826
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB800000000000000000000000000000162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-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
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-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
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-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
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-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
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-1-ethyl-6-keto-7-(2-methoxyphenyl)-3-methylol-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/C26H36N4O4/c1-5-29-23-19(20(16-31)24(29)25(32)27-13-8-14-28(2)3)15-30-21(23)12-11-18(26(30)33)17-9-6-7-10-22(17)34-4/h6-7,9-12,19-20,23-24,31H,5,8,13-16H2,1-4H3,(H,27,32)/t19-,20-,23+,24-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VMNMTZQBUZBBIG-MYSJAJEPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.273656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H36N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.58844
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)C(C1C(=O)NCCCN(C)C)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]([C@@H]1C(=O)NCCCN(C)C)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
468.273656
34
4
4
0
0
0
0
0
1
2