ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate

C26H34N4O3 — CID 135312363

About ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate

ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate (PubChem CID 135312363) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate
• PubChem CID: 135312363
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)C(c1ccccc1)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C26H34N4O3/c1-2-33-26(32)23(19-8-4-3-5-9-19)30-17-14-21(18-30)25(31)28-16-7-11-22-13-12-20-10-6-15-27-24(20)29-22/h3-5,8-9,12-13,21,23H,2,6-7,10-11,14-18H2,1H3,(H,27,29)(H,28,31)
• InChIKey: HLDXXLLAYQBLBF-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate (CID 135312363) is ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate is CCOC(=O)C(c1ccccc1)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is HLDXXLLAYQBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-2-33-26(32)23(19-8-4-3-5-9-19)30-17-14-21(18-30)25(31)28-16-7-11-22-13-12-20-10-6-15-27-24(20)29-22/h3-5,8-9,12-13,21,23H,2,6-7,10-11,14-18H2,1H3,(H,27,29)(H,28,31).

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

ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate has a molecular weight of 450.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 135312363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).