N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C28H40N4O3 — CID 18768952

IUPACN-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESN#CC1(NC(=O)C(CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1
InChIInChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)
InChIKeyHWHPDVBHRDRARO-UHFFFAOYSA-N
MW480.65 g/mol
LogP3.15
Rot. Bonds9

About N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 18768952) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID18768952
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESN#CC1(NC(=O)C(CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1
InChIInChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)
InChIKeyHWHPDVBHRDRARO-UHFFFAOYSA-N
XLogP3.15
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 20601567
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide
CID 18768959
(2R)-N-[3-cyano-1-(3,3-dimethylcyclohexyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972940
(2R)-N-[4-cyano-1-(2-phenylethyl)pyrazol-5-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 70245178
N-[1-[(1-benzyl-3-cyanoazetidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260421
(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 70078177
N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768951
N-[1-[[3-cyano-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260441
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 91523235
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-3-cyclohexyl-2-(morpholin-2-ylamino)propanamide
CID 141163058
2-amino-N-[3-cyano-1-(2-methyl-2-phenylpropyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69415760
N-[1-[[4-cyano-1-(3-phenylphenyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260432

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 18768952) is N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is N#CC1(NC(=O)C(CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1.
What is the InChIKey of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is HWHPDVBHRDRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34).
What are the key properties of N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 480.65 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 18768952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).