N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide

C26H26N4O3 — CID 22988111

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCC(c2ccccc2)C1
InChIInChI=1S/C26H26N4O3/c27-24(32)23(31)22(16-18-8-3-1-4-9-18)29-26(33)21-12-7-14-28-25(21)30-15-13-20(17-30)19-10-5-2-6-11-19/h1-12,14,20,22H,13,15-17H2,(H2,27,32)(H,29,33)
InChIKeyPHLGXWORPVBJPM-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.47
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 22988111) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID22988111
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCC(c2ccccc2)C1
InChIInChI=1S/C26H26N4O3/c27-24(32)23(31)22(16-18-8-3-1-4-9-18)29-26(33)21-12-7-14-28-25(21)30-15-13-20(17-30)19-10-5-2-6-11-19/h1-12,14,20,22H,13,15-17H2,(H2,27,32)(H,29,33)
InChIKeyPHLGXWORPVBJPM-UHFFFAOYSA-N
XLogP2.47
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 22988111) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is PHLGXWORPVBJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c27-24(32)23(31)22(16-18-8-3-1-4-9-18)29-26(33)21-12-7-14-28-25(21)30-15-13-20(17-30)19-10-5-2-6-11-19/h1-12,14,20,22H,13,15-17H2,(H2,27,32)(H,29,33).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 22988111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).