N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

C30H36N6O2 — CID 156893518

IUPACN-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(C#N)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C30H36N6O2/c1-30(2,3)23-11-13-25(14-12-23)36(29(38)26-16-21(17-31)19-35(26)20-32)27(22-8-7-15-33-18-22)28(37)34-24-9-5-4-6-10-24/h7-8,11-15,18,21,24,26-27H,4-6,9-10,16,19H2,1-3H3,(H,34,37)
InChIKeyURECSMQHJMIRER-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.60
Rot. Bonds6

About N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 156893518) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
PubChem CID156893518
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(C#N)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C30H36N6O2/c1-30(2,3)23-11-13-25(14-12-23)36(29(38)26-16-21(17-31)19-35(26)20-32)27(22-8-7-15-33-18-22)28(37)34-24-9-5-4-6-10-24/h7-8,11-15,18,21,24,26-27H,4-6,9-10,16,19H2,1-3H3,(H,34,37)
InChIKeyURECSMQHJMIRER-UHFFFAOYSA-N
XLogP4.60
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
(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
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 167604512
tert-butyl 2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-oxoazetidine-1-carboxylate
CID 156893911
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide
CID 166040984
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 156893518) is N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(C#N)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The InChIKey is URECSMQHJMIRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-30(2,3)23-11-13-25(14-12-23)36(29(38)26-16-21(17-31)19-35(26)20-32)27(22-8-7-15-33-18-22)28(37)34-24-9-5-4-6-10-24/h7-8,11-15,18,21,24,26-27H,4-6,9-10,16,19H2,1-3H3,(H,34,37).
What are the key properties of N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156893518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).