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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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).