tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C28H45N3O5 — CID 178156106

About tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 178156106) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 178156106
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)C1CC(OCCCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1
• InChI: InChI=1S/C28H45N3O5/c1-27(2,3)35-25(32)30(7)22-18-23(19-22)34-17-10-8-9-13-21-15-14-20-12-11-16-31(24(20)29-21)26(33)36-28(4,5)6/h14-15,22-23H,8-13,16-19H2,1-7H3
• InChIKey: COJIJWNQHIGPNX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
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 tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 178156106) is tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CN(C(=O)OC(C)(C)C)C1CC(OCCCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.

What is the InChIKey of tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is COJIJWNQHIGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-27(2,3)35-25(32)30(7)22-18-23(19-22)34-17-10-8-9-13-21-15-14-20-12-11-16-31(24(20)29-21)26(33)36-28(4,5)6/h14-15,22-23H,8-13,16-19H2,1-7H3.

What are the key properties of tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 503.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 178156106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).