1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide

C18H17ClN2O2 — CID 10042183

IUPAC1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide
SMILESCN(C)C(=O)N1C(=O)Cc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-20(2)18(23)21-16(22)11-13-5-3-4-6-15(13)17(21)12-7-9-14(19)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyCLKBUVGEMBXWJQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.50
Rot. Bonds1

About 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide

1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide (PubChem CID 10042183) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide
PubChem CID10042183
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide
SMILESCN(C)C(=O)N1C(=O)Cc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-20(2)18(23)21-16(22)11-13-5-3-4-6-15(13)17(21)12-7-9-14(19)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyCLKBUVGEMBXWJQ-UHFFFAOYSA-N
XLogP3.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide (CID 10042183) is 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide is CN(C)C(=O)N1C(=O)Cc2ccccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is CLKBUVGEMBXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-20(2)18(23)21-16(22)11-13-5-3-4-6-15(13)17(21)12-7-9-14(19)10-8-12/h3-10,17H,11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide?
1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 328.80 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 10042183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).