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

C18H26ClN3O3 — CID 120997750

IUPAC3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C18H25N3O3.ClH/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;1H
InChIKeyJHGFRLNTNHKPBU-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.65
Rot. Bonds2

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

3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (PubChem CID 120997750) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
PubChem CID120997750
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C18H25N3O3.ClH/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;1H
InChIKeyJHGFRLNTNHKPBU-UHFFFAOYSA-N
XLogP1.65
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 120997751
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120810034
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
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
2-[2-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 119435995
3-methyl-4-oxo-N-(piperidin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
CID 119462036
2-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 110091992
6-bicyclo[3.1.0]hexanyl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995964

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;hydrochloride?
The IUPAC name of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride (CID 120997750) is 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride.
What is the SMILES notation for 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The canonical SMILES for 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride is Cc1c(C(=O)N2CCC(N3CCNCC3)C2)oc2c1C(=O)CCC2.Cl.
What is the InChIKey of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
The InChIKey is JHGFRLNTNHKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/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;1H.
What are the key properties of 3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride?
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 1.65, 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;hydrochloride is sourced from PubChem (CID 120997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).