[2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate

C26H35N3O2 — CID 174982010

About [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate

[2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate (PubChem CID 174982010) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate.

Molecular Properties

• Compound Name: [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate
• PubChem CID: 174982010
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate
• SMILES: CCC(=O)ON1CCC(CCCCCc2ccc3c(n2)NCCC3)C1c1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-2-24(30)31-29-19-17-21(25(29)20-10-5-3-6-11-20)12-7-4-8-14-23-16-15-22-13-9-18-27-26(22)28-23/h3,5-6,10-11,15-16,21,25H,2,4,7-9,12-14,17-19H2,1H3,(H,27,28)
• InChIKey: WRVRUPVBWGCMFO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate?

The IUPAC name of [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate (CID 174982010) is [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate.

What is the SMILES notation for [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate?

The canonical SMILES for [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate is CCC(=O)ON1CCC(CCCCCc2ccc3c(n2)NCCC3)C1c1ccccc1.

What is the InChIKey of [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate?

The InChIKey is WRVRUPVBWGCMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-2-24(30)31-29-19-17-21(25(29)20-10-5-3-6-11-20)12-7-4-8-14-23-16-15-22-13-9-18-27-26(22)28-23/h3,5-6,10-11,15-16,21,25H,2,4,7-9,12-14,17-19H2,1H3,(H,27,28).

What are the key properties of [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate?

[2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate has a molecular weight of 421.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl] propanoate is sourced from PubChem (CID 174982010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).