N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C21H22N2O3 — CID 22549769

IUPACN,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-4-22(5-2)20(24)19-14-23(15-9-8-10-16(13-15)26-3)21(25)18-12-7-6-11-17(18)19/h6-14H,4-5H2,1-3H3
InChIKeyIHKRFKZFWIKPRO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.48
Rot. Bonds5

About N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22549769) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22549769
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-4-22(5-2)20(24)19-14-23(15-9-8-10-16(13-15)26-3)21(25)18-12-7-6-11-17(18)19/h6-14H,4-5H2,1-3H3
InChIKeyIHKRFKZFWIKPRO-UHFFFAOYSA-N
XLogP3.48
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 22549769) is N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IHKRFKZFWIKPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-22(5-2)20(24)19-14-23(15-9-8-10-16(13-15)26-3)21(25)18-12-7-6-11-17(18)19/h6-14H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22549769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).