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9.2899
8.0017
5.652
3.6043
6.8266
6.0169
9.403
7.326
6.5169
8.1287
7.8207
7.0169
5.7079
9.0803
8.4084
9.9908
4.6925
5.332
9.8343
10.9784
10.822
4.3115
3.9896
3.6452
3.9579
2.6663
3.2916
2
2.3127
2.938
8.0143
5.8299
8.5665
7.5394
7.6234
6.9521
6.463
9.1655
9.6998
9.3879
4.5078
9.6551
9.222
9.7373
11.5908
11.0754
10.725
11.4344
3.3836
9.8798
4.5648
2.4724
1.3931
1.8996
3.4004
2.525
2.4757
-0.0386
-3.9915
1.9458
4.1809
-2.2698
0.2137
-2.9734
-0.7374
-1.3252
-1.3238
-2.2689
0.2137
-0.7374
-1.0164
-3.078
-3.7824
-0.9696
0.9984
-4.7701
-3.9389
-4.9266
0.7897
-0.201
1.5354
2.4853
1.3313
3.231
2.077
3.0268
4.9266
-0.2387
-1.8257
-1.7628
-2.8215
0.3426
0.8303
-2.772
-1.6305
-1.0391
-3.9272
-1.5615
-2.407
-4.6731
-5.3825
-4.0359
-3.3265
-5.5389
-5.0236
-0.3322
0.1519
2.6118
0.7424
1.9504
3.4892
5.3396
5.3889
4.5135
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
774
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B3800000000000000000000000000600162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BADDB2DE80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxidanylidene-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-N-cyclobutyl-6-keto-7-(3-methoxyphenyl)-3-methylol-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C23H27N3O4/c1-30-15-7-2-4-13(10-15)16-8-9-19-20-17(11-26(19)23(16)29)18(12-27)21(25-20)22(28)24-14-5-3-6-14/h2,4,7-10,14,17-18,20-21,25,27H,3,5-6,11-12H2,1H3,(H,24,28)/t17-,18-,20+,21-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
XNNIILWKRXYUNT-RMVXJAJNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
409.200156
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C23H27N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
409.47818
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=CC(=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)NC5CCC5)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NC5CCC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
90.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
409.200156
30
4
4
0
0
0
0
0
1
2