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

C24H31N5O3 — CID 135312593

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

2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 135312593) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
• PubChem CID: 135312593
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccccc1)N1CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C24H31N5O3/c30-23(31)21(18-6-2-1-3-7-18)28-14-16-29(17-15-28)24(32)26-13-5-9-20-11-10-19-8-4-12-25-22(19)27-20/h1-3,6-7,10-11,21H,4-5,8-9,12-17H2,(H,25,27)(H,26,32)(H,30,31)
• InChIKey: BIVQGWNQFHAIKN-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid (CID 135312593) is 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid is O=C(O)C(c1ccccc1)N1CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is BIVQGWNQFHAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-23(31)21(18-6-2-1-3-7-18)28-14-16-29(17-15-28)24(32)26-13-5-9-20-11-10-19-8-4-12-25-22(19)27-20/h1-3,6-7,10-11,21H,4-5,8-9,12-17H2,(H,25,27)(H,26,32)(H,30,31).

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

2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 135312593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).