6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one

C19H25N3O — CID 68593098

IUPAC6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12
InChIInChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23)
InChIKeyKIHBMXLPCMVZHW-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.35
Rot. Bonds3

About 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one

6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one (PubChem CID 68593098) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
PubChem CID68593098
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12
InChIInChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23)
InChIKeyKIHBMXLPCMVZHW-UHFFFAOYSA-N
XLogP3.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593607
6-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 62981470
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
6-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68592793
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
6-amino-2H-isoquinolin-1-one;N-methylcyclohexanamine
CID 143705474
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329

Frequently Asked Questions

What is the IUPAC name of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one (CID 68593098) is 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12.
What is the InChIKey of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is KIHBMXLPCMVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23).
What are the key properties of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 311.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68593098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).