N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide

C27H20ClN3O2 — CID 123419898

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide
SMILESCC(NC(=O)c1cncc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20ClN3O2/c1-17(30-26(32)22-16-29-15-19-8-5-6-12-21(19)22)24-14-18-9-7-13-23(28)25(18)27(33)31(24)20-10-3-2-4-11-20/h2-17H,1H3,(H,30,32)
InChIKeyAMBRAPPKMZWZNJ-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.68
Rot. Bonds4

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide (PubChem CID 123419898) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide
PubChem CID123419898
Molecular FormulaC27H20ClN3O2
Molecular Weight453.93 g/mol
Exact Mass453.12
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide
SMILESCC(NC(=O)c1cncc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20ClN3O2/c1-17(30-26(32)22-16-29-15-19-8-5-6-12-21(19)22)24-14-18-9-7-13-23(28)25(18)27(33)31(24)20-10-3-2-4-11-20/h2-17H,1H3,(H,30,32)
InChIKeyAMBRAPPKMZWZNJ-UHFFFAOYSA-N
XLogP5.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 17373844
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 17375211
Dipeptidyl nitrile inhibitor, 16
CID 44224126
5-(4-chlorophenyl)-N-(2-methylbenzyl)nicotinamide
CID 52945923
2-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}pyrido[4,3-D]pyrimidin-4(1h)-One
CID 135566787
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
N-[4-(2-Chloro-benzoylamino)-phenyl]-nicotinamide
CID 1124627
5-(4-Chloro-phenyl)-N-cyclohexyl-6-(2,4-dichloro-phenyl)-nicotinamide
CID 10217134
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)isoquinoline-3-carboxamide
CID 10304463
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 11500992

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide (CID 123419898) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide is CC(NC(=O)c1cncc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is AMBRAPPKMZWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c1-17(30-26(32)22-16-29-15-19-8-5-6-12-21(19)22)24-14-18-9-7-13-23(28)25(18)27(33)31(24)20-10-3-2-4-11-20/h2-17H,1H3,(H,30,32).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 123419898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).