N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide

C30H30N6O4 — CID 66719988

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66719988) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 66719988
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(CN3CCOCC3)c2)n1
• InChI: InChI=1S/C30H30N6O4/c31-28(38)27(37)26(19-21-6-2-1-3-7-21)33-30(39)24-10-5-12-32-29(24)36-13-11-25(34-36)23-9-4-8-22(18-23)20-35-14-16-40-17-15-35/h1-13,18,26H,14-17,19-20H2,(H2,31,38)(H,33,39)
• InChIKey: UWVQDKULSBIZLS-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 66719988) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(CN3CCOCC3)c2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is UWVQDKULSBIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-28(38)27(37)26(19-21-6-2-1-3-7-21)33-30(39)24-10-5-12-32-29(24)36-13-11-25(34-36)23-9-4-8-22(18-23)20-35-14-16-40-17-15-35/h1-13,18,26H,14-17,19-20H2,(H2,31,38)(H,33,39).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66719988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).