[(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

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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).