3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one

C24H27N3O3 — CID 30133996

IUPAC3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(Cc3ccccc3)CC1)cn2C
InChIInChI=1S/C24H27N3O3/c1-3-30-19-9-10-22-20(15-19)23(28)21(17-25(22)2)24(29)27-13-11-26(12-14-27)16-18-7-5-4-6-8-18/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyBEFMYXJANXWCKT-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.90
Rot. Bonds5

About 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one

3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one (PubChem CID 30133996) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
PubChem CID30133996
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(Cc3ccccc3)CC1)cn2C
InChIInChI=1S/C24H27N3O3/c1-3-30-19-9-10-22-20(15-19)23(28)21(17-25(22)2)24(29)27-13-11-26(12-14-27)16-18-7-5-4-6-8-18/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyBEFMYXJANXWCKT-UHFFFAOYSA-N
XLogP2.90
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-1-methyl-3-(4-methylpiperazine-1-carbonyl)quinolin-4-one
CID 30133993
6-ethoxy-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-4-one
CID 30133978
(4-benzylpiperazin-1-yl)-(5-methoxy-1-methylindol-3-yl)methanone
CID 71701392
6-ethoxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30134004
3-(4-benzylpiperazine-1-carbonyl)-N,N,1-trimethyl-4-oxoquinoline-6-sulfonamide
CID 20859043
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
CID 17088131
6-ethoxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
CID 30133870
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
6-ethoxy-1-methyl-N-(4-methylphenyl)-4-oxoquinoline-3-carboxamide
CID 30133873
6-ethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30133854

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one (CID 30133996) is 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one is CCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(Cc3ccccc3)CC1)cn2C.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one?
The InChIKey is BEFMYXJANXWCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-30-19-9-10-22-20(15-19)23(28)21(17-25(22)2)24(29)27-13-11-26(12-14-27)16-18-7-5-4-6-8-18/h4-10,15,17H,3,11-14,16H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one?
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one has a molecular weight of 405.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one is sourced from PubChem (CID 30133996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).