4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C30H39N7O3 — CID 156690283

About 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 156690283) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 156690283
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCN1CCCC1=O)Nc1ncnc2ccccc12
• InChI: InChI=1S/C30H39N7O3/c38-27-11-6-17-37(27)20-19-36(16-4-3-8-23-13-12-22-7-5-15-31-28(22)34-23)18-14-26(30(39)40)35-29-24-9-1-2-10-25(24)32-21-33-29/h1-2,9-10,12-13,21,26H,3-8,11,14-20H2,(H,31,34)(H,39,40)(H,32,33,35)
• InChIKey: FAXBVAWQUGECEH-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 156690283) is 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

What is the SMILES notation for 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCN1CCCC1=O)Nc1ncnc2ccccc12.

What is the InChIKey of 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is FAXBVAWQUGECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c38-27-11-6-17-37(27)20-19-36(16-4-3-8-23-13-12-22-7-5-15-31-28(22)34-23)18-14-26(30(39)40)35-29-24-9-1-2-10-25(24)32-21-33-29/h1-2,9-10,12-13,21,26H,3-8,11,14-20H2,(H,31,34)(H,39,40)(H,32,33,35).

What are the key properties of 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 545.69 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 156690283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).