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

C28H34N4O5 — CID 171833094

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

2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171833094) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 171833094
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: COc1cccc(C#N)c1C1(C(=O)NC(CCOCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1
• InChI: InChI=1S/C28H34N4O5/c1-36-23-9-4-6-20(18-29)24(23)28(13-14-28)27(35)32-22(26(33)34)12-17-37-16-3-2-8-21-11-10-19-7-5-15-30-25(19)31-21/h4,6,9-11,22H,2-3,5,7-8,12-17H2,1H3,(H,30,31)(H,32,35)(H,33,34)
• InChIKey: KTSVWJBGPAZXIF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.35
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-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171833094) is 2-[[1-(2-cyano-6-methoxyphenyl)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-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is COc1cccc(C#N)c1C1(C(=O)NC(CCOCCCCc2ccc3c(n2)NCCC3)C(=O)O)CC1.

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

The InChIKey is KTSVWJBGPAZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-36-23-9-4-6-20(18-29)24(23)28(13-14-28)27(35)32-22(26(33)34)12-17-37-16-3-2-8-21-11-10-19-7-5-15-30-25(19)31-21/h4,6,9-11,22H,2-3,5,7-8,12-17H2,1H3,(H,30,31)(H,32,35)(H,33,34).

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

2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 506.60 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171833094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).