1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile

C23H21N3O4 — CID 2996986

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C23H21N3O4/c24-14-23(16-4-2-1-3-5-16)8-10-25(11-9-23)18-13-21(27)26(22(18)28)17-6-7-19-20(12-17)30-15-29-19/h1-7,12,18H,8-11,13,15H2
InChIKeyZMHSMCBMJMLQHH-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.60
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile

1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 2996986) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
PubChem CID2996986
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C23H21N3O4/c24-14-23(16-4-2-1-3-5-16)8-10-25(11-9-23)18-13-21(27)26(22(18)28)17-6-7-19-20(12-17)30-15-29-19/h1-7,12,18H,8-11,13,15H2
InChIKeyZMHSMCBMJMLQHH-UHFFFAOYSA-N
XLogP2.60
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile (CID 2996986) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is ZMHSMCBMJMLQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c24-14-23(16-4-2-1-3-5-16)8-10-25(11-9-23)18-13-21(27)26(22(18)28)17-6-7-19-20(12-17)30-15-29-19/h1-7,12,18H,8-11,13,15H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 2996986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).