3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid

C26H30N4O6 — CID 135223062

About 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid

3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid (PubChem CID 135223062) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid
• PubChem CID: 135223062
• Molecular Formula: C26H30N4O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)cc1C(CC(=O)O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1
• InChI: InChI=1S/C26H30N4O6/c1-30-23(36-11-9-19-7-5-16-4-3-10-27-25(16)28-19)15-20(29-30)12-18(14-24(31)32)21-13-17(26(33)34)6-8-22(21)35-2/h5-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H,27,28)(H,31,32)(H,33,34)
• InChIKey: FDKCHTLAUSDVDV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid?

The IUPAC name of 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid (CID 135223062) is 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid.

What is the SMILES notation for 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid?

The canonical SMILES for 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1C(CC(=O)O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1.

What is the InChIKey of 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid?

The InChIKey is FDKCHTLAUSDVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-30-23(36-11-9-19-7-5-16-4-3-10-27-25(16)28-19)15-20(29-30)12-18(14-24(31)32)21-13-17(26(33)34)6-8-22(21)35-2/h5-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H,27,28)(H,31,32)(H,33,34).

What are the key properties of 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid?

3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid has a molecular weight of 494.55 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-carboxy-3-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]propan-2-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 135223062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).