1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide

C24H21N3O3 — CID 12005316

IUPAC1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIInChI=1S/C24H21N3O3/c1-29-21-13-7-5-11-19(21)26-23-17-10-4-3-9-16(17)18(15-25-23)24(28)27-20-12-6-8-14-22(20)30-2/h3-15H,1-2H3,(H,25,26)(H,27,28)
InChIKeyKMJWXIYWRPUSNG-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.25
Rot. Bonds6

About 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide

1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide (PubChem CID 12005316) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide
PubChem CID12005316
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12
InChIInChI=1S/C24H21N3O3/c1-29-21-13-7-5-11-19(21)26-23-17-10-4-3-9-16(17)18(15-25-23)24(28)27-20-12-6-8-14-22(20)30-2/h3-15H,1-2H3,(H,25,26)(H,27,28)
InChIKeyKMJWXIYWRPUSNG-UHFFFAOYSA-N
XLogP5.25
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide (CID 12005316) is 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide is COc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12.
What is the InChIKey of 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide?
The InChIKey is KMJWXIYWRPUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-21-13-7-5-11-19(21)26-23-17-10-4-3-9-16(17)18(15-25-23)24(28)27-20-12-6-8-14-22(20)30-2/h3-15H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide?
1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyanilino)-N-(2-methoxyphenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 12005316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).