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

C29H28ClN3O2 — CID 58524156

IUPACtert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cnc(Cl)cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=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)
InChIKeyMFIJKUXTSZPMBU-UHFFFAOYSA-N
MW486.02 g/mol
LogP7.52
Rot. Bonds4

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 Nametert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID58524156
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Nametert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cnc(Cl)cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=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)
InChIKeyMFIJKUXTSZPMBU-UHFFFAOYSA-N
XLogP7.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).