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

C28H37N5O4 — CID 146607897

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

2-[2-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 146607897) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoyl)phenyl]-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-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 146607897
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[2-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: CCNC(=O)c1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C28H37N5O4/c1-2-29-27(35)23-10-4-3-9-22(23)24(28(36)37)33-17-13-20(14-18-33)26(34)31-16-6-8-21-12-11-19-7-5-15-30-25(19)32-21/h3-4,9-12,20,24H,2,5-8,13-18H2,1H3,(H,29,35)(H,30,32)(H,31,34)(H,36,37)
• InChIKey: ZCGBGBNQCRUOFM-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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-(ethylcarbamoyl)phenyl]-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-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 146607897) is 2-[2-(ethylcarbamoyl)phenyl]-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-(ethylcarbamoyl)phenyl]-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-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is CCNC(=O)c1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is ZCGBGBNQCRUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-2-29-27(35)23-10-4-3-9-22(23)24(28(36)37)33-17-13-20(14-18-33)26(34)31-16-6-8-21-12-11-19-7-5-15-30-25(19)32-21/h3-4,9-12,20,24H,2,5-8,13-18H2,1H3,(H,29,35)(H,30,32)(H,31,34)(H,36,37).

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

2-[2-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 507.64 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).