N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide

C28H35N5O3 — CID 156893524

IUPACN-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2C(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)20-11-13-22(14-12-20)33(27(36)25-23(34)17-32(25)18-29)24(19-8-7-15-30-16-19)26(35)31-21-9-5-4-6-10-21/h7-8,11-16,21,23-25,34H,4-6,9-10,17H2,1-3H3,(H,31,35)
InChIKeyORYAUFDFQAORSQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.43
Rot. Bonds6

About N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide (PubChem CID 156893524) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
PubChem CID156893524
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2C(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)20-11-13-22(14-12-20)33(27(36)25-23(34)17-32(25)18-29)24(19-8-7-15-30-16-19)26(35)31-21-9-5-4-6-10-21/h7-8,11-16,21,23-25,34H,4-6,9-10,17H2,1-3H3,(H,31,35)
InChIKeyORYAUFDFQAORSQ-UHFFFAOYSA-N
XLogP3.43
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174
(2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 167559529
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-(hydroxymethyl)azetidine-1-carboxylate
CID 156893141
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
(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 167604512

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide (CID 156893524) is N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2C(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide?
The InChIKey is ORYAUFDFQAORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-28(2,3)20-11-13-22(14-12-20)33(27(36)25-23(34)17-32(25)18-29)24(19-8-7-15-30-16-19)26(35)31-21-9-5-4-6-10-21/h7-8,11-16,21,23-25,34H,4-6,9-10,17H2,1-3H3,(H,31,35).
What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide?
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide is sourced from PubChem (CID 156893524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).