N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide

C26H45N7O3 — CID 91301592

IUPACN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-5-28-24(35)30-23(32-13-15-36-16-14-32)29-21(17-25(2,3)4)22(34)31-26(18-27)11-12-33(19-26)20-9-7-6-8-10-20/h20-21H,5-17,19H2,1-4H3,(H,31,34)(H2,28,29,30,35)
InChIKeyGWRXPRGEGAOFCQ-UHFFFAOYSA-N
MW503.69 g/mol
LogP2.22
Rot. Bonds6

About N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide

N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide (PubChem CID 91301592) has the molecular formula C26H45N7O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
PubChem CID91301592
Molecular FormulaC26H45N7O3
Molecular Weight503.69 g/mol
Exact Mass503.36
IUPAC NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-5-28-24(35)30-23(32-13-15-36-16-14-32)29-21(17-25(2,3)4)22(34)31-26(18-27)11-12-33(19-26)20-9-7-6-8-10-20/h20-21H,5-17,19H2,1-4H3,(H,31,34)(H2,28,29,30,35)
InChIKeyGWRXPRGEGAOFCQ-UHFFFAOYSA-N
XLogP2.22
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 9867540
methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115776
ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10116468
methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10160211
ethyl N-[N-[(2S)-1-[(3-cyano-1-ethyl-5,5-dimethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10205957
ethyl N-[N-[1-[(3-cyano-1-ethyl-5,5-dimethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10205958
ethyl N-[N-[(2S)-1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10226751
methyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10226752
ethyl N-[N-[1-[(3-cyano-1-propylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10226753
ethyl N-[N-[1-[[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10230302
methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10296757
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-3-cyclohexylpropanamide
CID 22063124

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?
The IUPAC name of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide (CID 91301592) is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?
The canonical SMILES for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide is CCNC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C2CCCCC2)C1)N1CCOCC1.
What is the InChIKey of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?
The InChIKey is GWRXPRGEGAOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O3/c1-5-28-24(35)30-23(32-13-15-36-16-14-32)29-21(17-25(2,3)4)22(34)31-26(18-27)11-12-33(19-26)20-9-7-6-8-10-20/h20-21H,5-17,19H2,1-4H3,(H,31,34)(H2,28,29,30,35).
What are the key properties of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide has a molecular weight of 503.69 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 91301592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).