(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H19ClN2O — CID 135391656

IUPAC(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H19ClN2O/c23-19-12-6-7-13-20(19)24-22(26)25-15-14-16-8-4-5-11-18(16)21(25)17-9-2-1-3-10-17/h1-13,21H,14-15H2,(H,24,26)/t21-/m0/s1
InChIKeyXJOOQEXCRSJSAC-NRFANRHFSA-N
MW362.86 g/mol
LogP5.52
Rot. Bonds2

About (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 135391656) has the molecular formula C22H19ClN2O and a molecular weight of 362.86 g/mol. Its IUPAC name is (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID135391656
Molecular FormulaC22H19ClN2O
Molecular Weight362.86 g/mol
Exact Mass362.12
IUPAC Name(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H19ClN2O/c23-19-12-6-7-13-20(19)24-22(26)25-15-14-16-8-4-5-11-18(16)21(25)17-9-2-1-3-10-17/h1-13,21H,14-15H2,(H,24,26)/t21-/m0/s1
InChIKeyXJOOQEXCRSJSAC-NRFANRHFSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769135
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
(1R)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768228
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769959
1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 46095662
N-[(2-chlorophenyl)methyl]-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384325
(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166255511

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 135391656) is (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccccc1Cl)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XJOOQEXCRSJSAC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O/c23-19-12-6-7-13-20(19)24-22(26)25-15-14-16-8-4-5-11-18(16)21(25)17-9-2-1-3-10-17/h1-13,21H,14-15H2,(H,24,26)/t21-/m0/s1.
What are the key properties of (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 135391656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).