54664396
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9.2899
8.0017
5.652
5.0674
6.8266
6.0169
9.403
7.326
6.5169
8.1287
7.8207
7.0169
5.7079
9.0803
6.2402
8.4084
4.6925
5.332
5.2455
4.3115
3.9896
9.9908
9.8097
10.8042
10.9853
11.392
4.6591
4.8372
3.6452
3.6644
3.8425
3.2561
2.6663
4.481
2
8.0143
5.8299
8.5665
7.5394
7.6234
6.9521
9.1655
9.6998
6.0703
6.7979
4.5078
3.3836
9.853
9.2081
9.4335
10.1616
9.8798
11.3615
10.6333
10.942
11.5869
11.906
11.8227
5.2007
3.8391
3.3008
3.5893
2.6394
2.4724
3.9788
4.1175
4.9833
2.4623
1.5869
1.5376
1.6542
-2.2987
3.6386
-3.0071
-0.577
1.9065
-1.2806
0.9554
0.3676
0.369
-0.5761
1.9065
0.9554
0.6764
-1.387
-1.3852
0.7232
2.6912
-1.2842
2.4825
1.4918
-2.0896
-0.3671
-0.2626
-1.9851
-1.0716
-2.0943
-0.3714
3.2282
-1.9914
-0.2686
-1.0786
3.0241
-3.8171
3.7698
1.4541
-0.1329
-0.07
-1.1287
2.0354
2.5231
0.0623
0.6537
-1.9833
-1.6579
0.1313
1.3606
0.2514
-0.2171
-2.3614
-2.6856
1.8448
0.0092
0.3334
-2.6036
-2.1351
-1.4183
-0.6256
0.1308
3.8171
-2.4937
0.2974
-1.0149
2.4352
-3.4536
-4.3194
-4.1807
4.1829
4.2321
3.3567
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
906
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
00000371F07B3800000000000000000000000000000162C000003C4080000000160040010000001E00000800000D2CE198063206830006008802255250008208002022000888018E0CC80C763284F13B94702866C61188A987BAD9221E80000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-[oxo(1-piperidinyl)methyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-piperidin-1-ylcarbonyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3R,3aS,9bS)-3-methylol-1-o-anisyl-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizin-6-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C28H35N3O4/c1-3-9-19-12-13-23-25-21(17-30(23)27(19)33)22(18-32)26(28(34)29-14-7-4-8-15-29)31(25)16-20-10-5-6-11-24(20)35-2/h3,5-6,9-13,21-22,25-26,32H,4,7-8,14-18H2,1-2H3/b9-3+/t21-,22-,25+,26-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
RYXRRZNRJPKHQI-JMFYIHECSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
477.262757
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C28H35N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
477.5952
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC=CC1=CC=C2C3C(CN2C1=O)C(C(N3CC4=CC=CC=C4OC)C(=O)N5CCCCC5)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C/C=C/C1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=CC=CC=C4OC)C(=O)N5CCCCC5)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
477.262757
35
4
4
0
1
1
0
0
1
1