60190402
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6.3966
6.3966
8.9946
2.411
7.6286
7.2626
8.1286
5.4503
8.1286
8.6286
7.2626
6.5555
7.9697
8.1286
6.3966
6.3966
7.2626
5.4503
4.8667
7.2626
7.2626
8.9946
5.043
3.8353
4.014
9.8606
3.406
8.1286
7.3196
8.9376
2
6.3685
9.8887
8.4081
8.4081
6.1171
6.1171
8.3406
8.7392
7.7995
5.2577
7.8732
7.4746
5.4128
3.4771
8.6655
3.7635
9.5506
10.3976
10.1707
6.3966
1.4348
1.7452
2.5652
6.5601
5.7789
6.1769
10.0803
10.4783
9.6971
4.1665
-2.2477
3.6665
0.5329
-4.7865
-0.7477
2.1665
2.4713
-2.2477
-4.7865
0.6665
-0.0406
-0.0406
1.1665
1.1665
2.1665
2.6665
0.8618
1.6665
-1.7477
3.6665
2.6665
-0.0902
1.5751
-0.2055
2.1665
0.6328
-3.2477
-3.8355
-3.8355
-0.3787
-3.5264
-3.5264
-0.479
0.3978
0.3978
-0.479
0.5839
1.2742
2.9765
3.0606
3.5589
4.2491
-0.5878
2.0812
-1.9377
-0.7726
1.6296
1.8565
2.7035
4.7865
-0.1238
-0.9439
-0.6335
-2.9368
-3.3349
-4.1161
-4.1161
-3.3349
-2.9368
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
776
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB800000000000000000000000000580162C000003C400000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A5725600828820253220289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-acetyl-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-acetyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethanoyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-$b-carboline-4,3'-azetidine]-1'-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H27N5O5/c1-12-20(13(2)33-26-12)25-22(31)27-9-23(10-27)11-28(14(3)30)18(8-29)21-19(23)16-6-5-15(32-4)7-17(16)24-21/h5-7,18,24,29H,8-11H2,1-4H3,(H,25,31)/t18-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FGZNAVGNXMARBU-SFHVURJKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.201219
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H27N5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.49098
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
453.201219
33
1
1
0
0
0
0
0
1
2