60194028
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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
9.8606
5.4503
8.9946
10.1195
10.8266
4.8667
11.0854
7.2626
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
9.9416
11.4255
10.6661
9.5206
10.2799
5.2577
11.2459
11.6843
7.8732
7.4746
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
1.94
0.6353
2.44
0.9741
2.1988
1.44
1.2329
3.44
-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
2.5547
2.3593
2.7977
0.8136
0.3752
2.834
0.634
1.3934
3.3323
4.0226
-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
764
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
00000371F07BB8000000000000000000000000006001600000003C588000000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D0F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-(cyclobutanecarbonyl)-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-[cyclobutyl(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-(cyclobutanecarbonyl)-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-cyclobutylcarbonyl-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-(cyclobutanecarbonyl)-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/C26H36N4O4/c1-16(2)27-25(33)29-11-9-26(10-12-29)15-30(24(32)17-5-4-6-17)21(14-31)23-22(26)19-8-7-18(34-3)13-20(19)28-23/h7-8,13,16-17,21,28,31H,4-6,9-12,14-15H2,1-3H3,(H,27,33)/t21-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LAFBBOQMBRFHJC-NRFANRHFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.273656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H36N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.58844
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)C5CCC5
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)C5CCC5
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
468.273656
34
1
1
0
0
0
0
0
1
2