(3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C34H51N3O6 — CID 154643302

About (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 154643302) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 154643302
• Molecular Formula: C34H51N3O6
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.38
• IUPAC Name: (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc(OCCOCCOCCOCCCC2CC2)nc1
• InChI: InChI=1S/C34H51N3O6/c38-33(39)25-29(8-3-1-2-4-10-31-15-13-28-9-5-17-35-34(28)37-31)30-14-16-32(36-26-30)43-24-23-42-22-21-41-20-19-40-18-6-7-27-11-12-27/h13-16,26-27,29H,1-12,17-25H2,(H,35,37)(H,38,39)/t29-/m0/s1
• InChIKey: JDIGZCMDRYAWLH-LJAQVGFWSA-N
• XLogP: 6.20
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 154643302) is (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc(OCCOCCOCCOCCCC2CC2)nc1.

What is the InChIKey of (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is JDIGZCMDRYAWLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H51N3O6/c38-33(39)25-29(8-3-1-2-4-10-31-15-13-28-9-5-17-35-34(28)37-31)30-14-16-32(36-26-30)43-24-23-42-22-21-41-20-19-40-18-6-7-27-11-12-27/h13-16,26-27,29H,1-12,17-25H2,(H,35,37)(H,38,39)/t29-/m0/s1.

What are the key properties of (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

(3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 597.80 g/mol, XLogP of 6.20, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 154643302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).