4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one

C23H23N3O4 — CID 45494575

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2[nH]c1=O
InChIInChI=1S/C23H23N3O4/c1-15-21(17-4-2-3-5-18(17)24-22(15)27)23(28)26-10-8-25(9-11-26)13-16-6-7-19-20(12-16)30-14-29-19/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyHSOVMSIUBVXMMB-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.52
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one (PubChem CID 45494575) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
PubChem CID45494575
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2[nH]c1=O
InChIInChI=1S/C23H23N3O4/c1-15-21(17-4-2-3-5-18(17)24-22(15)27)23(28)26-10-8-25(9-11-26)13-16-6-7-19-20(12-16)30-14-29-19/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyHSOVMSIUBVXMMB-UHFFFAOYSA-N
XLogP2.52
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901
3-methyl-4-(pyrrolidine-1-carbonyl)-1H-quinolin-2-one
CID 131849523
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone
CID 4094503
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4790924
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one (CID 45494575) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one is Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2[nH]c1=O.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one?
The InChIKey is HSOVMSIUBVXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-21(17-4-2-3-5-18(17)24-22(15)27)23(28)26-10-8-25(9-11-26)13-16-6-7-19-20(12-16)30-14-29-19/h2-7,12H,8-11,13-14H2,1H3,(H,24,27).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one has a molecular weight of 405.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one is sourced from PubChem (CID 45494575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).