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

C29H39N7O3 — CID 139463673

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

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 139463673) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• PubChem CID: 139463673
• Molecular Formula: C29H39N7O3
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.31
• IUPAC Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• SMILES: COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O
• InChI: InChI=1S/C29H39N7O3/c1-21(39-2)20-36(16-4-3-7-24-9-8-23-6-5-13-32-28(23)33-24)17-12-25(29(37)38)34-27-19-31-18-26(35-27)22-10-14-30-15-11-22/h8-11,14-15,18-19,21,25H,3-7,12-13,16-17,20H2,1-2H3,(H,32,33)(H,34,35)(H,37,38)
• InChIKey: WGEMDJMLGSFARN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 139463673) is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)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-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)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-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The InChIKey is WGEMDJMLGSFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-21(39-2)20-36(16-4-3-7-24-9-8-23-6-5-13-32-28(23)33-24)17-12-25(29(37)38)34-27-19-31-18-26(35-27)22-10-14-30-15-11-22/h8-11,14-15,18-19,21,25H,3-7,12-13,16-17,20H2,1-2H3,(H,32,33)(H,34,35)(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-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 533.68 g/mol, XLogP of 3.91, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139463673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).