2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

C28H38N4O4 — CID 135312232

About 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 135312232) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 135312232
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: CC(C)Oc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C28H38N4O4/c1-19(2)36-24-10-4-3-9-23(24)25(28(34)35)32-17-13-21(14-18-32)27(33)30-16-6-8-22-12-11-20-7-5-15-29-26(20)31-22/h3-4,9-12,19,21,25H,5-8,13-18H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)
• InChIKey: JQPLBKPLWCQBNJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 135312232) is 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is CC(C)Oc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The InChIKey is JQPLBKPLWCQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-19(2)36-24-10-4-3-9-23(24)25(28(34)35)32-17-13-21(14-18-32)27(33)30-16-6-8-22-12-11-20-7-5-15-29-26(20)31-22/h3-4,9-12,19,21,25H,5-8,13-18H2,1-2H3,(H,29,31)(H,30,33)(H,34,35).

What are the key properties of 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 494.64 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-propan-2-yloxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).