ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate

C24H40N6O3 — CID 10204870

IUPACethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCC1
InChIInChI=1S/C24H40N6O3/c1-3-33-23(32)27-22(30-13-7-8-14-30)26-20(17-19-9-5-4-6-10-19)21(31)28-24(18-25)11-15-29(2)16-12-24/h19-20H,3-17H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyQTOOXYCJACWLLZ-UHFFFAOYSA-N
MW460.62 g/mol
LogP2.63
Rot. Bonds6

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

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate (PubChem CID 10204870) has the molecular formula C24H40N6O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate
PubChem CID10204870
Molecular FormulaC24H40N6O3
Molecular Weight460.62 g/mol
Exact Mass460.32
IUPAC Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCC1
InChIInChI=1S/C24H40N6O3/c1-3-33-23(32)27-22(30-13-7-8-14-30)26-20(17-19-9-5-4-6-10-19)21(31)28-24(18-25)11-15-29(2)16-12-24/h19-20H,3-17H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyQTOOXYCJACWLLZ-UHFFFAOYSA-N
XLogP2.63
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate (CID 10204870) is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCC1.
What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate?
The InChIKey is QTOOXYCJACWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O3/c1-3-33-23(32)27-22(30-13-7-8-14-30)26-20(17-19-9-5-4-6-10-19)21(31)28-24(18-25)11-15-29(2)16-12-24/h19-20H,3-17H2,1-2H3,(H,28,31)(H,26,27,32).
What are the key properties of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate has a molecular weight of 460.62 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrrolidin-1-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10204870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).