60193956
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8.9946
6.3966
6.3966
2.411
8.1286
7.2626
5.4503
8.1286
7.2626
8.1286
6.3966
6.3966
8.1286
7.2626
6.3966
6.3966
8.1286
5.4503
9.8606
8.9946
4.8667
7.2626
9.9652
10.7742
11.4433
10.9433
5.043
7.2626
3.8353
4.014
3.406
8.1286
8.9946
7.2626
2
8.3406
8.7392
8.7392
8.3406
6.1845
5.786
7.7995
8.3406
8.7392
5.786
6.1845
9.8931
5.2577
7.8732
7.4746
11.2758
10.4642
9.3452
9.9004
11.9449
11.8582
10.7517
11.5097
5.4128
3.4771
3.7635
6.3966
8.6655
8.6655
8.6846
9.5316
9.3046
6.9526
6.7256
7.5726
1.4348
1.7452
2.5652
3.44
3.94
-3.06
0.3064
1.94
-1.56
2.2447
-3.06
0.44
0.94
0.94
-0.06
-0.06
2.44
1.94
-1.06
-1.06
0.6353
1.94
2.44
1.44
3.44
0.9455
2.3467
1.6036
0.7376
-0.3167
-2.56
1.3486
-0.432
0.4062
-4.06
-4.56
-4.56
-0.6052
0.3574
1.0477
-0.1677
0.5226
0.5226
-0.1677
2.75
-1.6426
-0.9523
-0.9523
-1.6426
2.5591
2.834
3.3323
4.0226
2.7112
2.8837
0.9455
0.3289
1.2392
2.0643
0.1479
0.4854
-0.8144
1.8546
-0.9991
4.56
-2.75
-3.75
-5.0969
-4.87
-4.0231
-4.0231
-4.87
-5.0969
-0.3504
-1.1704
-0.86
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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
777
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000001E20000003C588000000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D8F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-N-isopropyl-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-cyclopentylcarbonyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-(cyclopentanecarbonyl)-N-isopropyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-$b-carboline-4,4'-piperidine]-1'-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H38N4O4/c1-17(2)28-26(34)30-12-10-27(11-13-30)16-31(25(33)18-6-4-5-7-18)22(15-32)24-23(27)20-9-8-19(35-3)14-21(20)29-24/h8-9,14,17-18,22,29,32H,4-7,10-13,15-16H2,1-3H3,(H,28,34)/t22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QBHIEPXSLZVYFS-QFIPXVFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
482.289306
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H38N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
482.61502
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)NC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)NC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
97.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
482.289306
35
1
1
0
0
0
0
0
1
2