60193886
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9
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10.6224
9.3342
6.9845
2.9789
8.1591
7.3495
10.7355
12.9056
8.6585
7.8495
9.4612
9.1532
8.3495
7.0404
10.4128
9.741
7.5727
6.025
6.6645
5.644
5.3221
11.3233
4.9777
12.3178
12.4988
13.9001
13.0866
14.4879
14.0812
3.9988
5.2904
3.3325
4.6241
3.6452
2
9.3468
7.1624
9.899
8.872
8.9559
8.2847
10.498
11.0324
7.0705
7.2092
8.0749
5.8403
4.7162
10.9877
11.2124
10.766
11.4942
12.875
12.1469
14.4574
13.7292
11.9848
12.0682
15.0019
14.9186
12.5294
13.2575
14.0379
14.6827
3.8049
5.8974
2.7256
4.818
1.8734
1.3931
2.1266
1.1798
-2.773
3.1643
4.991
-1.0513
1.4321
-1.755
-3.2685
0.4811
-0.1067
-0.1053
-1.0505
1.4321
0.4811
0.2021
-1.8595
-1.8614
0.2488
2.2169
2.0082
1.0175
-2.564
2.7539
-2.4594
-4.182
-3.1639
-4.991
-3.973
-4.8865
2.5497
3.7037
3.2955
4.4494
4.2453
4.7869
0.9798
-0.6072
-0.5443
-1.603
1.561
2.0487
-0.4121
0.1793
-1.4978
-2.3636
-2.2249
-0.343
0.8863
-1.1886
1.3704
-2.8358
-3.16
-2.1877
-1.8635
-2.8922
-2.568
-3.8353
-4.628
-4.3197
-3.527
-5.2628
-5.587
-5.505
-5.0365
1.9608
3.8303
3.1689
5.0384
5.3938
4.6603
4.18
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
859
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB800000000000000000000000000000162C000003C4080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-piperidyl)ethyl]-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
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-piperidinyl)ethyl]-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
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-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
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxidanylidene-N-(2-piperidin-1-ylethyl)-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
(2S,3S,3aR,9bR)-6-keto-7-(4-methoxyphenyl)-1-methyl-3-methylol-N-(2-piperidinoethyl)-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/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-12-15-30-13-4-3-5-14-30)16-31-23(24)11-10-20(27(31)34)18-6-8-19(35-2)9-7-18/h6-11,21-22,24-25,32H,3-5,12-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RDYYAGVYJSNSHQ-HFOXQMJASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.273656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H36N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.59914
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCCC5)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([C@H]1C(=O)NCCN5CCCCC5)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
480.273656
35
4
4
0
0
0
0
0
1
2