3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide

C31H33N3O5 — CID 54704336

About 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide

3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide (PubChem CID 54704336) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
• PubChem CID: 54704336
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
• SMILES: CCC(c1cccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: QIHKVSBIWBQSSB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?

The IUPAC name of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide (CID 54704336) is 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide.

What is the SMILES notation for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?

The canonical SMILES for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide is CCC(c1cccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?

The InChIKey is QIHKVSBIWBQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?

3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 54704336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).