2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

C30H31N5O2 — CID 13476605

IUPAC2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIInChI=1S/C30H31N5O2/c31-23-24-10-9-15-32-28(24)34-20-18-33(19-21-34)16-7-8-17-35-27(36)22-30(29(35)37,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,9-15H,7-8,16-22H2
InChIKeySITHJHTXKROCJG-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.60
Rot. Bonds8

About 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 13476605) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID13476605
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIInChI=1S/C30H31N5O2/c31-23-24-10-9-15-32-28(24)34-20-18-33(19-21-34)16-7-8-17-35-27(36)22-30(29(35)37,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,9-15H,7-8,16-22H2
InChIKeySITHJHTXKROCJG-UHFFFAOYSA-N
XLogP3.60
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 13476605) is 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SITHJHTXKROCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c31-23-24-10-9-15-32-28(24)34-20-18-33(19-21-34)16-7-8-17-35-27(36)22-30(29(35)37,25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-6,9-15H,7-8,16-22H2.
What are the key properties of 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.61 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dioxo-3,3-diphenylpyrrolidin-1-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 13476605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).