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

C25H37N5O3 — CID 139463466

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

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (PubChem CID 139463466) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• PubChem CID: 139463466
• Molecular Formula: C25H37N5O3
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.29
• IUPAC Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• SMILES: COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccccn1)C(=O)O
• InChI: InChI=1S/C25H37N5O3/c1-19(33-2)18-30(17-13-22(25(31)32)29-23-10-3-5-14-26-23)16-6-4-9-21-12-11-20-8-7-15-27-24(20)28-21/h3,5,10-12,14,19,22H,4,6-9,13,15-18H2,1-2H3,(H,26,29)(H,27,28)(H,31,32)
• InChIKey: VMNGPCQZRGYFKD-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	3.45
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-(pyridin-2-ylamino)butanoic acid?

The IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (CID 139463466) is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)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-(pyridin-2-ylamino)butanoic acid?

The canonical SMILES for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccccn1)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-(pyridin-2-ylamino)butanoic acid?

The InChIKey is VMNGPCQZRGYFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-19(33-2)18-30(17-13-22(25(31)32)29-23-10-3-5-14-26-23)16-6-4-9-21-12-11-20-8-7-15-27-24(20)28-21/h3,5,10-12,14,19,22H,4,6-9,13,15-18H2,1-2H3,(H,26,29)(H,27,28)(H,31,32).

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

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid has a molecular weight of 455.60 g/mol, XLogP of 3.45, 14 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-(pyridin-2-ylamino)butanoic acid is sourced from PubChem (CID 139463466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).