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

C23H25N3O4 — CID 56716362

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESO=C(C1CCN(c2ccccc2)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25N3O4/c27-22(19-8-9-26(23(19)28)18-4-2-1-3-5-18)25-12-10-24(11-13-25)15-17-6-7-20-21(14-17)30-16-29-20/h1-7,14,19H,8-13,15-16H2
InChIKeyDPQOAAXBZIDCMG-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.11
Rot. Bonds4

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

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one (PubChem CID 56716362) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
PubChem CID56716362
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESO=C(C1CCN(c2ccccc2)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25N3O4/c27-22(19-8-9-26(23(19)28)18-4-2-1-3-5-18)25-12-10-24(11-13-25)15-17-6-7-20-21(14-17)30-16-29-20/h1-7,14,19H,8-13,15-16H2
InChIKeyDPQOAAXBZIDCMG-UHFFFAOYSA-N
XLogP2.11
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741965
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one (CID 56716362) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one is O=C(C1CCN(c2ccccc2)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The InChIKey is DPQOAAXBZIDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-22(19-8-9-26(23(19)28)18-4-2-1-3-5-18)25-12-10-24(11-13-25)15-17-6-7-20-21(14-17)30-16-29-20/h1-7,14,19H,8-13,15-16H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one has a molecular weight of 407.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 56716362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).