N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide

C27H33N5O3 — CID 156894097

IUPACN-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CCCN2C#N)C(C(=O)N2CCOCC2)c2cccnc2)cc1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)21-8-10-22(11-9-21)32(25(33)23-7-5-13-31(23)19-28)24(20-6-4-12-29-18-20)26(34)30-14-16-35-17-15-30/h4,6,8-12,18,23-24H,5,7,13-17H2,1-3H3
InChIKeyQZDCICMZMONBEW-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.26
Rot. Bonds5

About N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 156894097) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
PubChem CID156894097
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CCCN2C#N)C(C(=O)N2CCOCC2)c2cccnc2)cc1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)21-8-10-22(11-9-21)32(25(33)23-7-5-13-31(23)19-28)24(20-6-4-12-29-18-20)26(34)30-14-16-35-17-15-30/h4,6,8-12,18,23-24H,5,7,13-17H2,1-3H3
InChIKeyQZDCICMZMONBEW-UHFFFAOYSA-N
XLogP3.26
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
CID 156894702
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894217
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
(2R)-N-(4-tert-butylphenyl)-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 166040275
N-(4-tert-butylphenyl)-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 166041009
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 167601117
2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 166791221
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide (CID 156894097) is N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CCCN2C#N)C(C(=O)N2CCOCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is QZDCICMZMONBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)21-8-10-22(11-9-21)32(25(33)23-7-5-13-31(23)19-28)24(20-6-4-12-29-18-20)26(34)30-14-16-35-17-15-30/h4,6,8-12,18,23-24H,5,7,13-17H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 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-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).