methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C23H38N6O4 — CID 10183185

IUPACmethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C23H38N6O4/c1-28-10-8-23(17-24,9-11-28)27-20(30)19(16-18-6-4-3-5-7-18)25-21(26-22(31)32-2)29-12-14-33-15-13-29/h18-19H,3-16H2,1-2H3,(H,27,30)(H,25,26,31)/t19-/m0/s1
InChIKeySVOLJUMFERLSGS-IBGZPJMESA-N
MW462.60 g/mol
LogP1.47
Rot. Bonds5

About methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10183185) has the molecular formula C23H38N6O4 and a molecular weight of 462.60 g/mol. Its IUPAC name is methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10183185
Molecular FormulaC23H38N6O4
Molecular Weight462.60 g/mol
Exact Mass462.30
IUPAC Namemethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C23H38N6O4/c1-28-10-8-23(17-24,9-11-28)27-20(30)19(16-18-6-4-3-5-7-18)25-21(26-22(31)32-2)29-12-14-33-15-13-29/h18-19H,3-16H2,1-2H3,(H,27,30)(H,25,26,31)/t19-/m0/s1
InChIKeySVOLJUMFERLSGS-IBGZPJMESA-N
XLogP1.47
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10183185) is methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is COC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is SVOLJUMFERLSGS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H38N6O4/c1-28-10-8-23(17-24,9-11-28)27-20(30)19(16-18-6-4-3-5-7-18)25-21(26-22(31)32-2)29-12-14-33-15-13-29/h18-19H,3-16H2,1-2H3,(H,27,30)(H,25,26,31)/t19-/m0/s1.
What are the key properties of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 462.60 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10183185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).