3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one

C14H16N2O — CID 114100793

IUPAC3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
SMILESCC1(CNc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H16N2O/c1-14(6-7-14)9-15-12-8-10-4-2-3-5-11(10)13(17)16-12/h2-5,8H,6-7,9H2,1H3,(H2,15,16,17)
InChIKeyIERRBIREVLCNNA-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.74
Rot. Bonds3

About 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one

3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one (PubChem CID 114100793) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
PubChem CID114100793
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
SMILESCC1(CNc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H16N2O/c1-14(6-7-14)9-15-12-8-10-4-2-3-5-11(10)13(17)16-12/h2-5,8H,6-7,9H2,1H3,(H2,15,16,17)
InChIKeyIERRBIREVLCNNA-UHFFFAOYSA-N
XLogP2.74
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid
CID 81163793
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one
CID 106144792
3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
CID 54939297
3-(4-methylanilino)-2H-isoquinolin-1-one
CID 5130755
3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
CID 64732303
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
CID 107153160
3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
CID 83029387

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one (CID 114100793) is 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one is CC1(CNc2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one?
The InChIKey is IERRBIREVLCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(6-7-14)9-15-12-8-10-4-2-3-5-11(10)13(17)16-12/h2-5,8H,6-7,9H2,1H3,(H2,15,16,17).
What are the key properties of 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one?
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 114100793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).