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

C27H29N5O3 — CID 70035935

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29N5O3/c28-26(34)25(33)23(17-20-7-3-1-4-8-20)30-27(35)22-11-12-29-24(18-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-12,18,23H,13-17,19H2,(H2,28,34)(H,30,35)
InChIKeyNKJYBUILJVMYSM-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.80
Rot. Bonds9

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 70035935) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID70035935
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29N5O3/c28-26(34)25(33)23(17-20-7-3-1-4-8-20)30-27(35)22-11-12-29-24(18-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-12,18,23H,13-17,19H2,(H2,28,34)(H,30,35)
InChIKeyNKJYBUILJVMYSM-UHFFFAOYSA-N
XLogP1.80
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide (CID 70035935) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is NKJYBUILJVMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c28-26(34)25(33)23(17-20-7-3-1-4-8-20)30-27(35)22-11-12-29-24(18-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-12,18,23H,13-17,19H2,(H2,28,34)(H,30,35).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 70035935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).