2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one

C22H21ClN2O2 — CID 4142158

IUPAC2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H21ClN2O2/c1-15-10-12-24(13-11-15)21(26)20-14-25(17-8-6-16(23)7-9-17)22(27)19-5-3-2-4-18(19)20/h2-9,14-15H,10-13H2,1H3
InChIKeyWSRVOGXCTCASAP-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.52
Rot. Bonds2

About 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one

2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 4142158) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
PubChem CID4142158
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H21ClN2O2/c1-15-10-12-24(13-11-15)21(26)20-14-25(17-8-6-16(23)7-9-17)22(27)19-5-3-2-4-18(19)20/h2-9,14-15H,10-13H2,1H3
InChIKeyWSRVOGXCTCASAP-UHFFFAOYSA-N
XLogP4.52
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one (CID 4142158) is 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one is CC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is WSRVOGXCTCASAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-15-10-12-24(13-11-15)21(26)20-14-25(17-8-6-16(23)7-9-17)22(27)19-5-3-2-4-18(19)20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 380.88 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 4142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).