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

C29H49N7O3 — CID 10280601

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

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate (PubChem CID 10280601) has the molecular formula C29H49N7O3 and a molecular weight of 543.76 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
• PubChem CID: 10280601
• Molecular Formula: C29H49N7O3
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.39
• IUPAC Name: ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C29H49N7O3/c1-3-39-28(38)32-27(36-17-11-24(12-18-36)35-15-7-8-16-35)31-25(21-23-9-5-4-6-10-23)26(37)33-29(22-30)13-19-34(2)20-14-29/h23-25H,3-21H2,1-2H3,(H,33,37)(H,31,32,38)
• InChIKey: DXANQFDGIKLLMJ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 113.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate (CID 10280601) is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]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-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCC(N2CCCC2)CC1.

What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate?

The InChIKey is DXANQFDGIKLLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O3/c1-3-39-28(38)32-27(36-17-11-24(12-18-36)35-15-7-8-16-35)31-25(21-23-9-5-4-6-10-23)26(37)33-29(22-30)13-19-34(2)20-14-29/h23-25H,3-21H2,1-2H3,(H,33,37)(H,31,32,38).

What are the key properties of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate?

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate has a molecular weight of 543.76 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate is sourced from PubChem (CID 10280601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).