60576130
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5
255
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4.5981
5.4641
8.0622
6.3301
7.1962
5.4641
5.4641
4.5981
3.732
7.1962
8.9282
8.9282
3.732
2.866
6.3301
8.0622
8.0622
2.866
2
9.8222
9.8222
4.5981
2.866
2
10.7282
10.7282
6.0747
5.6762
4.8535
5.252
3.9875
4.386
6.8671
8.0622
6.6592
2.866
1.4631
9.815
9.815
4.9081
5.135
4.2881
2.246
2.866
3.486
1.4631
11.2639
11.2639
2.5
-2
-4.5
-0.5
-3
1
0
1.5
3
-2
-2
-3
4
2.5
-1.5
-1.5
-3.5
4.5
3
-1.4653
-3.5347
4.5
1.5
4
-1.9792
-3.0208
0.8923
1.5826
0.1077
-0.5826
1.6077
0.9174
-0.19
-0.88
-3.31
5.12
2.69
-0.8454
-4.1546
3.9631
4.81
5.0369
1.5
0.88
1.5
4.31
-1.6671
-3.3329
8
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5
5
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25
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26
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
535
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0CE19806320682C004008802255250008208002422000888818C0CC80C663284B53B963928E6D61188A98798C8E08E80000200001800000000040000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(2,6-dimethylphenoxy)propyl]-1-oxidanylidene-2H-isoquinoline-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(2,6-dimethylphenoxy)propyl]-1-keto-2H-isoquinoline-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H22N2O3/c1-14-7-5-8-15(2)19(14)26-12-6-11-22-21(25)18-13-16-9-3-4-10-17(16)20(24)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XKTCNDBUHHYCAY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.163043
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H22N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.41098
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
67.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.163043
26
0
0
0
0
0
0
0
1
4