N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C21H22N2O3 — CID 4653931

IUPACN-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCC(C)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-4-14(2)22-20(24)19-13-23(15-9-11-16(26-3)12-10-15)21(25)18-8-6-5-7-17(18)19/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyGPYDPADJFQMUMM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.53
Rot. Bonds5

About N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4653931) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4653931
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCC(C)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-4-14(2)22-20(24)19-13-23(15-9-11-16(26-3)12-10-15)21(25)18-8-6-5-7-17(18)19/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyGPYDPADJFQMUMM-UHFFFAOYSA-N
XLogP3.53
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 92686688
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
N-ethyl-2-(4-methoxyphenyl)-N-(2-methylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549573
2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
N-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22549553
N-(6-acetamido-3-pyridinyl)-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549670
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
1-acetyl-N-butan-2-yl-5-methoxyindole-3-carboxamide
CID 113212691
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 71754157
2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide
CID 22549580

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 4653931) is N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is CCC(C)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is GPYDPADJFQMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-14(2)22-20(24)19-13-23(15-9-11-16(26-3)12-10-15)21(25)18-8-6-5-7-17(18)19/h5-14H,4H2,1-3H3,(H,22,24).
What are the key properties of N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).