tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C37H58N4O8 — CID 154643381

About tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 154643381) has the molecular formula C37H58N4O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 154643381
• Molecular Formula: C37H58N4O8
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.43
• IUPAC Name: tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)CC(CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCCOCCOCCOCCN)nc1
• InChI: InChI=1S/C37H58N4O8/c1-5-47-34(42)27-30(31-15-17-33(39-28-31)48-26-25-46-24-23-45-22-21-44-20-18-38)11-8-6-7-9-13-32-16-14-29-12-10-19-41(35(29)40-32)36(43)49-37(2,3)4/h14-17,28,30H,5-13,18-27,38H2,1-4H3
• InChIKey: JDACMYYGUJMGGE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 154643381) is tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)CC(CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCCOCCOCCOCCN)nc1.

What is the InChIKey of tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is JDACMYYGUJMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N4O8/c1-5-47-34(42)27-30(31-15-17-33(39-28-31)48-26-25-46-24-23-45-22-21-44-20-18-38)11-8-6-7-9-13-32-16-14-29-12-10-19-41(35(29)40-32)36(43)49-37(2,3)4/h14-17,28,30H,5-13,18-27,38H2,1-4H3.

What are the key properties of tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 686.89 g/mol, XLogP of 5.78, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-ethoxy-9-oxononyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 154643381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).