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

C28H39N5O3 — CID 151550952

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

2-[2-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 151550952) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[2-(propylamino)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-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 151550952
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: 2-[2-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: CCCNc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C28H39N5O3/c1-2-15-29-24-10-4-3-9-23(24)25(28(35)36)33-18-13-21(14-19-33)27(34)31-17-6-8-22-12-11-20-7-5-16-30-26(20)32-22/h3-4,9-12,21,25,29H,2,5-8,13-19H2,1H3,(H,30,32)(H,31,34)(H,35,36)
• InChIKey: QALXKXQOEIAPCD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.85
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-(propylamino)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-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 151550952) is 2-[2-(propylamino)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-(propylamino)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-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is CCCNc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is QALXKXQOEIAPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-2-15-29-24-10-4-3-9-23(24)25(28(35)36)33-18-13-21(14-19-33)27(34)31-17-6-8-22-12-11-20-7-5-16-30-26(20)32-22/h3-4,9-12,21,25,29H,2,5-8,13-19H2,1H3,(H,30,32)(H,31,34)(H,35,36).

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

2-[2-(propylamino)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 493.65 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(propylamino)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 151550952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).