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

C29H28ClN3O2 — CID 90991099

IUPAC[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34)
InChIKeyOZIRAHZYEUFQOL-UHFFFAOYSA-N
MW486.02 g/mol
LogP7.52
Rot. Bonds4

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

[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 90991099) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID90991099
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34)
InChIKeyOZIRAHZYEUFQOL-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

[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
[1-[4-(6-chloro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 90763311
[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 174663754
1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclopropan-1-amine
CID 58524603
[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclopropyl]azanium chloride
CID 86659516
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 158821519
2-[4-(1-benzylcyclopropyl)phenyl]-5-chloro-3-phenyl-1,6-naphthyridine
CID 87561536
5-chloro-2-(4-chlorophenyl)-3-phenyl-1,6-naphthyridine;methanamine
CID 87574008
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
5-chloro-2-(4-cyclopropylphenyl)-3-phenyl-1,6-naphthyridine
CID 87574586
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
(1R)-1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethanamine
CID 58524476

Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 90991099) is [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is OZIRAHZYEUFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-28(2,3)33-27(34)35-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34).
What are the key properties of [1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[4-(5-chloro-3-phenyl-1,6-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-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 90991099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).