3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

C18H25N3O3 — CID 120997751

IUPAC3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C18H25N3O3/c1-12-16-14(22)3-2-4-15(16)24-17(12)18(23)21-8-5-13(11-21)20-9-6-19-7-10-20/h13,19H,2-11H2,1H3
InChIKeyBKBBEVASYSHOKL-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.23
Rot. Bonds2

About 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 120997751) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID120997751
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C18H25N3O3/c1-12-16-14(22)3-2-4-15(16)24-17(12)18(23)21-8-5-13(11-21)20-9-6-19-7-10-20/h13,19H,2-11H2,1H3
InChIKeyBKBBEVASYSHOKL-UHFFFAOYSA-N
XLogP1.23
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120997750
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
CID 51087398
2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 154750123
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 138994939
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120810034
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
2-[2-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 119435995
2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 110091992
3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 91842294
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
methyl 5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)furan-2-carboxylate
CID 120996909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 120997751) is 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is BKBBEVASYSHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-16-14(22)3-2-4-15(16)24-17(12)18(23)21-8-5-13(11-21)20-9-6-19-7-10-20/h13,19H,2-11H2,1H3.
What are the key properties of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 331.42 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 120997751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).