2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one

C23H25N3O2 — CID 136541799

IUPAC2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCn1c(C(=O)N2CCN(CCc3ccccc3)CC2)cc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2/c1-24-21(17-19-9-5-6-10-20(19)22(24)27)23(28)26-15-13-25(14-16-26)12-11-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyGJZQVWBVZXMGLE-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.54
Rot. Bonds4

About 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one

2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one (PubChem CID 136541799) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
PubChem CID136541799
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCn1c(C(=O)N2CCN(CCc3ccccc3)CC2)cc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2/c1-24-21(17-19-9-5-6-10-20(19)22(24)27)23(28)26-15-13-25(14-16-26)12-11-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyGJZQVWBVZXMGLE-UHFFFAOYSA-N
XLogP2.54
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
3-methyl-7-(2-methyl-1-oxoisoquinoline-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 154742530
9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 3044295
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
N-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzamide
CID 48851794
2-(4-benzylpiperazine-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
CID 90644178
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625
(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 30291282
(5-methylimidazo[1,2-a]pyridin-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one (CID 136541799) is 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one is Cn1c(C(=O)N2CCN(CCc3ccccc3)CC2)cc2ccccc2c1=O.
What is the InChIKey of 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The InChIKey is GJZQVWBVZXMGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-24-21(17-19-9-5-6-10-20(19)22(24)27)23(28)26-15-13-25(14-16-26)12-11-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one has a molecular weight of 375.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one is sourced from PubChem (CID 136541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).