N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide

C30H25N7O3 — CID 118003530

About N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide

N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide (PubChem CID 118003530) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
• PubChem CID: 118003530
• Molecular Formula: C30H25N7O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
• SMILES: CC(=O)NCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)ncc4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C30H25N7O3/c1-18(35-29(39)25-26-21(11-8-16-33-26)17-34-27(25)31)28-36-23-14-6-9-20(10-7-15-32-19(2)38)24(23)30(40)37(28)22-12-4-3-5-13-22/h3-6,8-9,11-14,16-18H,15H2,1-2H3,(H2,31,34)(H,32,38)(H,35,39)/t18-/m0/s1
• InChIKey: OMJFGLSGQVHEMF-SFHVURJKSA-N
• XLogP: 2.89
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide (CID 118003530) is N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide is CC(=O)NCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)ncc4cccnc34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide?

The InChIKey is OMJFGLSGQVHEMF-SFHVURJKSA-N. The full InChI is InChI=1S/C30H25N7O3/c1-18(35-29(39)25-26-21(11-8-16-33-26)17-34-27(25)31)28-36-23-14-6-9-20(10-7-15-32-19(2)38)24(23)30(40)37(28)22-12-4-3-5-13-22/h3-6,8-9,11-14,16-18H,15H2,1-2H3,(H2,31,34)(H,32,38)(H,35,39)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide?

N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 118003530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).