tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine

C37H60N4O8 — CID 154643170

About tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine

tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine (PubChem CID 154643170) has the molecular formula C37H60N4O8 and a molecular weight of 688.91 g/mol. Its IUPAC name is tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine
• PubChem CID: 154643170
• Molecular Formula: C37H60N4O8
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.44
• IUPAC Name: tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine
• SMILES: CCOC(=O)CCCCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.NCCOCCOCCOCCOc1ccccn1
• InChI: InChI=1S/C24H38N2O4.C13H22N2O4/c1-5-29-21(27)15-11-9-7-6-8-10-14-20-17-16-19-13-12-18-26(22(19)25-20)23(28)30-24(2,3)4;14-4-6-16-7-8-17-9-10-18-11-12-19-13-3-1-2-5-15-13/h16-17H,5-15,18H2,1-4H3;1-3,5H,4,6-12,14H2
• InChIKey: KCPUWYIOJHNNIJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	6.07
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-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine?

The IUPAC name of tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine (CID 154643170) is tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine.

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

The canonical SMILES for tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine is CCOC(=O)CCCCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.NCCOCCOCCOCCOc1ccccn1.

What is the InChIKey of tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine?

The InChIKey is KCPUWYIOJHNNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4.C13H22N2O4/c1-5-29-21(27)15-11-9-7-6-8-10-14-20-17-16-19-13-12-18-26(22(19)25-20)23(28)30-24(2,3)4;14-4-6-16-7-8-17-9-10-18-11-12-19-13-3-1-2-5-15-13/h16-17H,5-15,18H2,1-4H3;1-3,5H,4,6-12,14H2.

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

tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine has a molecular weight of 688.91 g/mol, XLogP of 6.07, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(9-ethoxy-9-oxononyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-[2-[2-(2-pyridin-2-yloxyethoxy)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 154643170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).