tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

C29H28ClN3O2 — CID 58524156

About tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 58524156) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
• PubChem CID: 58524156
• Molecular Formula: C29H28ClN3O2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.19
• IUPAC Name: tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cnc(Cl)cc4cc3-c3ccccc3)cc2)CCC1
• InChI: InChI=1S/C29H28ClN3O2/c1-28(2,3)35-27(34)33-29(14-7-15-29)22-12-10-20(11-13-22)26-23(19-8-5-4-6-9-19)16-21-17-25(30)31-18-24(21)32-26/h4-6,8-13,16-18H,7,14-15H2,1-3H3,(H,33,34)
• InChIKey: MFIJKUXTSZPMBU-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (CID 58524156) is tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cnc(Cl)cc4cc3-c3ccccc3)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?

The InChIKey is MFIJKUXTSZPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-28(2,3)35-27(34)33-29(14-7-15-29)22-12-10-20(11-13-22)26-23(19-8-5-4-6-9-19)16-21-17-25(30)31-18-24(21)32-26/h4-6,8-13,16-18H,7,14-15H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 486.02 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58524156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).