3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C32H38N4O3 — CID 24872190

About 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24872190) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• PubChem CID: 24872190
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
• SMILES: Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(c4ccc5c(n4)NCCC5)CC3)cc2)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H38N4O3/c1-20-17-21(2)29(22(3)18-20)31(37)35-28(32(38)39)19-23-6-9-26(10-7-23)36-15-12-24(13-16-36)27-11-8-25-5-4-14-33-30(25)34-27/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3,(H,33,34)(H,35,37)(H,38,39)
• InChIKey: RWENQEHCTSXFGI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24872190) is 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(c4ccc5c(n4)NCCC5)CC3)cc2)C(=O)O)c(C)c1.

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

The InChIKey is RWENQEHCTSXFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-20-17-21(2)29(22(3)18-20)31(37)35-28(32(38)39)19-23-6-9-26(10-7-23)36-15-12-24(13-16-36)27-11-8-25-5-4-14-33-30(25)34-27/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3,(H,33,34)(H,35,37)(H,38,39).

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

3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 526.68 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).