(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid

C26H38N4O2 — CID 130178281

About (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid

(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 130178281) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

• Compound Name: (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
• PubChem CID: 130178281
• Molecular Formula: C26H38N4O2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.30
• IUPAC Name: (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
• SMILES: Cc1ncc([C@@H](CCCCCCc2nc3c(cc2C(C)(C)C)CCCN3)CC(=O)O)cn1
• InChI: InChI=1S/C26H38N4O2/c1-18-28-16-21(17-29-18)19(15-24(31)32)10-7-5-6-8-12-23-22(26(2,3)4)14-20-11-9-13-27-25(20)30-23/h14,16-17,19H,5-13,15H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1
• InChIKey: WQUSQLNAGKBMFE-IBGZPJMESA-N
• XLogP: 5.59
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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 (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?

The IUPAC name of (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 130178281) is (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.

What is the SMILES notation for (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?

The canonical SMILES for (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is Cc1ncc([C@@H](CCCCCCc2nc3c(cc2C(C)(C)C)CCCN3)CC(=O)O)cn1.

What is the InChIKey of (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?

The InChIKey is WQUSQLNAGKBMFE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N4O2/c1-18-28-16-21(17-29-18)19(15-24(31)32)10-7-5-6-8-12-23-22(26(2,3)4)14-20-11-9-13-27-25(20)30-23/h14,16-17,19H,5-13,15H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1.

What are the key properties of (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?

(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 438.62 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 130178281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).