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

C25H29N3O4 — CID 91955337

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(CN2CCN(C(=O)C3CCC(=O)N3Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-18-3-2-4-19(13-18)15-26-9-11-27(12-10-26)25(30)21-6-8-24(29)28(21)16-20-5-7-22-23(14-20)32-17-31-22/h2-5,7,13-14,21H,6,8-12,15-17H2,1H3
InChIKeyQZORWHPSQRVJRI-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.56
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 91955337) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID91955337
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(CN2CCN(C(=O)C3CCC(=O)N3Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-18-3-2-4-19(13-18)15-26-9-11-27(12-10-26)25(30)21-6-8-24(29)28(21)16-20-5-7-22-23(14-20)32-17-31-22/h2-5,7,13-14,21H,6,8-12,15-17H2,1H3
InChIKeyQZORWHPSQRVJRI-UHFFFAOYSA-N
XLogP2.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 91955522
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53000554
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109003979
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylanilino)propan-1-one
CID 109029217
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 91955337) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cccc(CN2CCN(C(=O)C3CCC(=O)N3Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QZORWHPSQRVJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18-3-2-4-19(13-18)15-26-9-11-27(12-10-26)25(30)21-6-8-24(29)28(21)16-20-5-7-22-23(14-20)32-17-31-22/h2-5,7,13-14,21H,6,8-12,15-17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 435.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 91955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).