60187364
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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
8.9946
9.8606
4.8667
7.2626
9.8606
10.7267
5.043
10.7267
11.5927
7.2626
11.5927
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
9.8606
5.2577
7.8732
7.4746
11.1252
10.3281
9.2501
9.6486
5.4128
12.2033
11.8048
10.3281
11.1252
11.8048
12.2033
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
2.44
1.94
1.44
3.44
0.94
2.44
-0.3167
0.44
1.94
-2.56
0.94
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
2.56
2.834
3.3323
4.0226
2.915
2.915
1.0477
0.3574
-0.8144
1.8323
2.5226
-0.0349
-0.0349
0.3574
1.0477
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
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
792
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
00000371F07BB8000000000000000000000000000001600000003C788100000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D8F38FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-2-(cyclohexanecarbonyl)-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
(1S)-2-[cyclohexyl(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
(1S)-2-(cyclohexanecarbonyl)-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
(1S)-2-cyclohexylcarbonyl-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
(1S)-2-(cyclohexanecarbonyl)-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/C28H40N4O4/c1-18(2)29-27(35)31-13-11-28(12-14-31)17-32(26(34)19-7-5-4-6-8-19)23(16-33)25-24(28)21-10-9-20(36-3)15-22(21)30-25/h9-10,15,18-19,23,30,33H,4-8,11-14,16-17H2,1-3H3,(H,29,35)/t23-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VHRRGXSTROSSHJ-HSZRJFAPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
496.304956
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H40N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
496.6416
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)C5CCCCC5
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)C5CCCCC5
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
496.304956
36
1
1
0
0
0
0
0
1
2