3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one

C23H23N3O4 — CID 30131757

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
SMILESCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-24-14-18(22(27)17-4-2-3-5-19(17)24)23(28)26-10-8-25(9-11-26)13-16-6-7-20-21(12-16)30-15-29-20/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyGXSMQQQQXKYMFA-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.23
Rot. Bonds3

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one (PubChem CID 30131757) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
PubChem CID30131757
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
SMILESCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-24-14-18(22(27)17-4-2-3-5-19(17)24)23(28)26-10-8-25(9-11-26)13-16-6-7-20-21(12-16)30-15-29-20/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyGXSMQQQQXKYMFA-UHFFFAOYSA-N
XLogP2.23
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
CID 22427864
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901
3-(4-benzylpiperazine-1-carbonyl)-N,N,1-trimethyl-4-oxoquinoline-6-sulfonamide
CID 20859043
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
CID 30133996
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one (CID 30131757) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one is Cn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc21.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one?
The InChIKey is GXSMQQQQXKYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-24-14-18(22(27)17-4-2-3-5-19(17)24)23(28)26-10-8-25(9-11-26)13-16-6-7-20-21(12-16)30-15-29-20/h2-7,12,14H,8-11,13,15H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one has a molecular weight of 405.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one is sourced from PubChem (CID 30131757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).