[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

C29H28ClN3O2 — CID 90763311

IUPAC[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccc(Cl)nc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(16-7-17-29)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-24-23(32-26)14-15-25(30)31-24/h4-6,8-15,18H,7,16-17H2,1-3H3,(H,33,34)
InChIKeyVMEXKQCLKHQJOB-UHFFFAOYSA-N
MW486.02 g/mol
LogP7.52
Rot. Bonds4

About [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 90763311) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID90763311
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccc(Cl)nc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(16-7-17-29)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-24-23(32-26)14-15-25(30)31-24/h4-6,8-15,18H,7,16-17H2,1-3H3,(H,33,34)
InChIKeyVMEXKQCLKHQJOB-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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Related Compounds

[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 90991099
[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 174663754
[2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate
CID 90722650
2-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]propan-2-amine
CID 173471868
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate
CID 140840597
1-tert-butyl-3-(2,3-diphenylquinoxalin-6-yl)urea
CID 71295974
tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
CID 123720247
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 90763311) is [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccc(Cl)nc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is VMEXKQCLKHQJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(16-7-17-29)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-24-23(32-26)14-15-25(30)31-24/h4-6,8-15,18H,7,16-17H2,1-3H3,(H,33,34).
What are the key properties of [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate 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 [1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 90763311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).