60183971
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9.2899
6.6485
8.0017
5.652
11.5731
4.9368
6.8266
6.0169
9.403
7.326
6.5169
8.1287
7.8207
7.0169
5.7079
9.0803
6.2402
5.2455
8.4084
4.4694
4.6148
3.8388
4.6925
5.332
4.3115
3.9896
9.9908
3.6452
10.9853
3.9579
2.6663
3.2916
2
2.3127
12.5676
5.2495
8.0143
5.8299
8.5665
7.5394
7.6234
6.9521
9.1655
9.6998
5.5404
5.096
4.2238
3.9883
4.8604
3.4478
3.3576
4.5078
3.3836
9.6551
9.8798
9.4335
10.1616
11.5425
10.8144
2.4724
3.4855
1.3931
1.8996
12.6324
13.1842
12.5028
5.8384
5.4434
4.6606
0.3852
-3.5688
-3.5677
2.3696
-4.0631
3.1132
-1.846
0.6375
-2.5496
-0.3136
-0.9013
-0.8999
-1.8451
0.6375
-0.3136
-0.5926
-2.656
-2.5532
-2.6541
-3.1839
-1.7771
-2.4078
-0.5458
1.4222
1.2135
0.2229
-3.3586
1.9592
-3.2541
2.9091
1.7551
3.6548
2.5008
3.4507
-3.9586
4.0631
0.1852
-1.4018
-1.3389
-2.3976
0.7664
1.2541
-1.2067
-0.6153
-2.0078
-1.3861
-1.296
-3.5749
-3.665
-1.9266
-2.7988
-1.1376
0.0916
-1.9832
0.5758
-3.6304
-3.9546
-2.9823
-2.6581
1.1662
4.2437
2.3743
3.913
-4.5752
-3.8938
-3.342
3.8692
4.652
4.257
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
944
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B3800000000000000000000000000600162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80E763284F53B95702026D61198A987BAD9A29E80000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-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)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N-(2-methoxyethyl)-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)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-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)-1-cyclobutylcarbonyl-3-(hydroxymethyl)-N-(2-methoxyethyl)-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)-1-(cyclobutanecarbonyl)-6-keto-N-(2-methoxyethyl)-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/C27H33N3O6/c1-35-13-12-28-25(32)24-20(15-31)19-14-29-21(23(19)30(24)26(33)16-6-5-7-16)11-10-18(27(29)34)17-8-3-4-9-22(17)36-2/h3-4,8-11,16,19-20,23-24,31H,5-7,12-15H2,1-2H3,(H,28,32)/t19-,20-,23+,24-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VZGQUZAMMFXSHA-MYSJAJEPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
495.236936
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H33N3O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
495.56742
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1C(=O)C5CCC5)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]2N1C(=O)C5CCC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
495.236936
36
4
4
0
0
0
0
0
1
2