[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate

C22H36N4O4 — CID 58582104

IUPAC[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCN1CCC(C#N)(NC(=O)[C@H](CC2(C)CCCCC2)OC(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H36N4O4/c1-21(6-4-3-5-7-21)16-18(30-20(28)26-12-14-29-15-13-26)19(27)24-22(17-23)8-10-25(2)11-9-22/h18H,3-16H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyNZRYALQRINFYMY-SFHVURJKSA-N
MW420.55 g/mol
LogP2.29
Rot. Bonds5

About [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate

[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate (PubChem CID 58582104) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
PubChem CID58582104
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
SMILESCN1CCC(C#N)(NC(=O)[C@H](CC2(C)CCCCC2)OC(=O)N2CCOCC2)CC1
InChIInChI=1S/C22H36N4O4/c1-21(6-4-3-5-7-21)16-18(30-20(28)26-12-14-29-15-13-26)19(27)24-22(17-23)8-10-25(2)11-9-22/h18H,3-16H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyNZRYALQRINFYMY-SFHVURJKSA-N
XLogP2.29
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-5-methyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582116
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582013
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-2-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582068
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582024
N-[1-[[4-cyano-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 131724467
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582067
N-(1-cyanocycloheptyl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 134018510
2-methylpropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10300862
N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 91489395
N-(4-cyano-1-methylpiperidin-4-yl)-2-ethoxyacetamide
CID 61122372

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate (CID 58582104) is [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate is CN1CCC(C#N)(NC(=O)[C@H](CC2(C)CCCCC2)OC(=O)N2CCOCC2)CC1.
What is the InChIKey of [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
The InChIKey is NZRYALQRINFYMY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-21(6-4-3-5-7-21)16-18(30-20(28)26-12-14-29-15-13-26)19(27)24-22(17-23)8-10-25(2)11-9-22/h18H,3-16H2,1-2H3,(H,24,27)/t18-/m0/s1.
What are the key properties of [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate?
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).