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10.6224
9.3342
6.9845
2.9789
8.1591
7.3495
10.7355
8.6585
7.8495
9.4612
9.1532
7.981
7.5727
8.3495
7.0404
7.8782
8.7911
10.4128
9.741
6.025
6.6645
5.644
5.3221
11.3233
11.1422
4.9777
3.9988
5.2904
3.3325
4.6241
3.6452
2
9.3468
7.1624
9.899
8.872
7.3688
7.1413
7.0593
8.9559
8.2847
9.1387
9.2363
7.2598
8.0293
10.498
11.0324
5.8403
4.7162
11.2124
10.8217
11.6877
11.8249
11.7086
11.3944
10.5758
3.8049
5.8974
2.7256
4.818
1.8734
1.3931
2.1266
0.5688
-3.3841
2.5532
4.38
-1.6624
0.8211
-2.366
-0.13
-0.7178
-0.7164
-1.6615
-3.3853
-2.4724
0.8211
-0.13
-4.38
-3.9717
-0.409
-2.4706
-0.3622
1.6058
1.3971
0.4064
-3.175
-1.4525
2.1428
1.9387
3.0927
2.6844
3.8384
3.6342
4.1758
0.3687
-1.2183
-1.1554
-2.2141
-3.4833
-2.0272
-2.82
0.95
1.4377
-4.4851
-3.5402
-4.4243
-4.9813
-1.0231
-0.4317
-0.9541
0.2752
0.7593
-3.5395
-3.6766
-2.8106
-1.7047
-0.8861
-1.2003
1.3498
3.2192
2.5578
4.4273
4.7828
4.0493
3.5689
8
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
825
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B3800000000000000000000001800000162C00000304000000000160040010000001E00000800000D2CE198063206830006008802255250008208002022000888018E08C80C763284F53B94702026C61188A987BAD9829EA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[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)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-6-keto-7-(4-methoxyphenyl)-N,N-dimethyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C25H31N3O4/c1-26(2)25(31)23-20(14-29)19-13-27-21(22(19)28(23)12-15-4-5-15)11-10-18(24(27)30)16-6-8-17(32-3)9-7-16/h6-11,15,19-20,22-23,29H,4-5,12-14H2,1-3H3/t19-,20-,22+,23-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
KNXNXAMXENKPEP-YXPKMTABSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
437.231456
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C25H31N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
437.53134
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CN(C)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CC5CC5)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]2N1CC5CC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
73.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
437.231456
32
4
4
0
0
0
0
0
1
1