tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate

C34H47N3O4 — CID 167551205

IUPACtert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)CC2CCCCC2)c2cccnc2)C1
InChIInChI=1S/C34H47N3O4/c1-32(2,3)26-15-17-27(18-16-26)37(30(39)34(7)22-36(23-34)31(40)41-33(4,5)6)29(25-14-11-19-35-21-25)28(38)20-24-12-9-8-10-13-24/h11,14-19,21,24,29H,8-10,12-13,20,22-23H2,1-7H3
InChIKeyFPVZHTLMXLLSKQ-UHFFFAOYSA-N
MW561.77 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate (PubChem CID 167551205) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate
PubChem CID167551205
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Nametert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)CC2CCCCC2)c2cccnc2)C1
InChIInChI=1S/C34H47N3O4/c1-32(2,3)26-15-17-27(18-16-26)37(30(39)34(7)22-36(23-34)31(40)41-33(4,5)6)29(25-14-11-19-35-21-25)28(38)20-24-12-9-8-10-13-24/h11,14-19,21,24,29H,8-10,12-13,20,22-23H2,1-7H3
InChIKeyFPVZHTLMXLLSKQ-UHFFFAOYSA-N
XLogP7.25
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 156893130
tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate
CID 156893911
tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate
CID 156893141
tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine
CID 156894678
tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 156893419
tert-butyl (1S,2R,5R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 156892918
tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
CID 168806756
tert-butyl (3S)-3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156893892
tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156894572
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
CID 156893109
(2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid
CID 166791297
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide
CID 156893006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate (CID 167551205) is tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)CC2CCCCC2)c2cccnc2)C1.
What is the InChIKey of tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate?
The InChIKey is FPVZHTLMXLLSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-32(2,3)26-15-17-27(18-16-26)37(30(39)34(7)22-36(23-34)31(40)41-33(4,5)6)29(25-14-11-19-35-21-25)28(38)20-24-12-9-8-10-13-24/h11,14-19,21,24,29H,8-10,12-13,20,22-23H2,1-7H3.
What are the key properties of tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate has a molecular weight of 561.77 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-tert-butylphenyl)-(3-cyclohexyl-2-oxo-1-pyridin-3-ylpropyl)carbamoyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 167551205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).