4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

C31H41N5O3 — CID 139464273

About 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 139464273) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 139464273
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• SMILES: COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cc(-c2ccccc2)ccn1)C(=O)O
• InChI: InChI=1S/C31H41N5O3/c1-23(39-2)22-36(19-7-6-12-27-14-13-25-11-8-17-33-30(25)34-27)20-16-28(31(37)38)35-29-21-26(15-18-32-29)24-9-4-3-5-10-24/h3-5,9-10,13-15,18,21,23,28H,6-8,11-12,16-17,19-20,22H2,1-2H3,(H,32,35)(H,33,34)(H,37,38)
• InChIKey: RYDFSMFKOFPQTH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (CID 139464273) is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

What is the SMILES notation for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The canonical SMILES for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cc(-c2ccccc2)ccn1)C(=O)O.

What is the InChIKey of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The InChIKey is RYDFSMFKOFPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-23(39-2)22-36(19-7-6-12-27-14-13-25-11-8-17-33-30(25)34-27)20-16-28(31(37)38)35-29-21-26(15-18-32-29)24-9-4-3-5-10-24/h3-5,9-10,13-15,18,21,23,28H,6-8,11-12,16-17,19-20,22H2,1-2H3,(H,32,35)(H,33,34)(H,37,38).

What are the key properties of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 531.70 g/mol, XLogP of 5.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 139464273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).