6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

C21H21Cl2N3O — CID 68593607

IUPAC6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4cc(Cl)cc(Cl)c4)C3)ccc12
InChIInChI=1S/C21H21Cl2N3O/c22-16-8-14(9-17(23)11-16)12-26-7-1-2-19(13-26)25-18-3-4-20-15(10-18)5-6-24-21(20)27/h3-6,8-11,19,25H,1-2,7,12-13H2,(H,24,27)
InChIKeyGNJWMOMUMZPVPW-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.91
Rot. Bonds4

About 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68593607) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID68593607
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4cc(Cl)cc(Cl)c4)C3)ccc12
InChIInChI=1S/C21H21Cl2N3O/c22-16-8-14(9-17(23)11-16)12-26-7-1-2-19(13-26)25-18-3-4-20-15(10-18)5-6-24-21(20)27/h3-6,8-11,19,25H,1-2,7,12-13H2,(H,24,27)
InChIKeyGNJWMOMUMZPVPW-UHFFFAOYSA-N
XLogP4.91
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
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-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
CID 68593098
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 67743464

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 68593607) is 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCCN(Cc4cc(Cl)cc(Cl)c4)C3)ccc12.
What is the InChIKey of 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is GNJWMOMUMZPVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c22-16-8-14(9-17(23)11-16)12-26-7-1-2-19(13-26)25-18-3-4-20-15(10-18)5-6-24-21(20)27/h3-6,8-11,19,25H,1-2,7,12-13H2,(H,24,27).
What are the key properties of 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 402.33 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).