4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one

C25H28ClN3O4 — CID 15996575

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C25H28ClN3O4/c1-5-27-15-20(18-13-22(32-3)23(33-4)14-19(18)24(27)30)25(31)29-10-8-28(9-11-29)21-12-17(26)7-6-16(21)2/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyJOLMFHMVKPBDRA-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.96
Rot. Bonds5

About 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one

4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one (PubChem CID 15996575) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
PubChem CID15996575
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C25H28ClN3O4/c1-5-27-15-20(18-13-22(32-3)23(33-4)14-19(18)24(27)30)25(31)29-10-8-28(9-11-29)21-12-17(26)7-6-16(21)2/h6-7,12-15H,5,8-11H2,1-4H3
InChIKeyJOLMFHMVKPBDRA-UHFFFAOYSA-N
XLogP3.96
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 71565997
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851
6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
CID 5322758
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22334293
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17300058
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one (CID 15996575) is 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one is CCn1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is JOLMFHMVKPBDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-5-27-15-20(18-13-22(32-3)23(33-4)14-19(18)24(27)30)25(31)29-10-8-28(9-11-29)21-12-17(26)7-6-16(21)2/h6-7,12-15H,5,8-11H2,1-4H3.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 469.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 15996575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).