4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C27H36N6O3 — CID 139463749

About 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139463749) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 139463749
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: 4-[3-hydroxypropyl-[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(CCCO)CCCCc1ccc2c(n1)NCCC2)Nc1ncnc2ccccc12
• InChI: InChI=1S/C27H36N6O3/c34-18-6-16-33(15-4-3-8-21-12-11-20-7-5-14-28-25(20)31-21)17-13-24(27(35)36)32-26-22-9-1-2-10-23(22)29-19-30-26/h1-2,9-12,19,24,34H,3-8,13-18H2,(H,28,31)(H,35,36)(H,29,30,32)
• InChIKey: LARABJCMBGUBFX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 123.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
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-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139463749) is 4-[3-hydroxypropyl-[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-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[3-hydroxypropyl-[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(CCCO)CCCCc1ccc2c(n1)NCCC2)Nc1ncnc2ccccc12.

What is the InChIKey of 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is LARABJCMBGUBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c34-18-6-16-33(15-4-3-8-21-12-11-20-7-5-14-28-25(20)31-21)17-13-24(27(35)36)32-26-22-9-1-2-10-23(22)29-19-30-26/h1-2,9-12,19,24,34H,3-8,13-18H2,(H,28,31)(H,35,36)(H,29,30,32).

What are the key properties of 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 492.62 g/mol, XLogP of 3.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).