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

C27H36N4O5 — CID 135312176

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

2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 135312176) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 135312176
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: COc1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)c(OC)c1
• InChI: InChI=1S/C27H36N4O5/c1-35-21-9-10-22(23(17-21)36-2)24(27(33)34)31-15-11-19(12-16-31)26(32)29-14-4-6-20-8-7-18-5-3-13-28-25(18)30-20/h7-10,17,19,24H,3-6,11-16H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)
• InChIKey: KOPZCNYADIFQGJ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.04
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-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 135312176) is 2-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is COc1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)c(OC)c1.

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

The InChIKey is KOPZCNYADIFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-35-21-9-10-22(23(17-21)36-2)24(27(33)34)31-15-11-19(12-16-31)26(32)29-14-4-6-20-8-7-18-5-3-13-28-25(18)30-20/h7-10,17,19,24H,3-6,11-16H2,1-2H3,(H,28,30)(H,29,32)(H,33,34).

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

2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 496.61 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).