2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C26H34N4O5 — CID 171832947

About 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171832947) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 171832947
• Molecular Formula: C26H34N4O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: COc1cccc(C2(C(=O)NC(CCOCCCCc3ccc4c(n3)NCCC4)C(=O)O)CC2)n1
• InChI: InChI=1S/C26H34N4O5/c1-34-22-9-4-8-21(30-22)26(13-14-26)25(33)29-20(24(31)32)12-17-35-16-3-2-7-19-11-10-18-6-5-15-27-23(18)28-19/h4,8-11,20H,2-3,5-7,12-17H2,1H3,(H,27,28)(H,29,33)(H,31,32)
• InChIKey: LZQWTZKGMMEUHM-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	2.87
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 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171832947) is 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

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

The canonical SMILES for 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is COc1cccc(C2(C(=O)NC(CCOCCCCc3ccc4c(n3)NCCC4)C(=O)O)CC2)n1.

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

The InChIKey is LZQWTZKGMMEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-34-22-9-4-8-21(30-22)26(13-14-26)25(33)29-20(24(31)32)12-17-35-16-3-2-7-19-11-10-18-6-5-15-27-23(18)28-19/h4,8-11,20H,2-3,5-7,12-17H2,1H3,(H,27,28)(H,29,33)(H,31,32).

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

2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171832947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).