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

C24H39N7O4 — CID 10117240

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

ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate (PubChem CID 10117240) has the molecular formula C24H39N7O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
• PubChem CID: 10117240
• Molecular Formula: C24H39N7O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.31
• IUPAC Name: ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
• SMILES: CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCNC(=O)C1
• InChI: InChI=1S/C24H39N7O4/c1-3-35-23(34)28-22(31-14-11-26-20(32)16-31)27-19(15-18-7-5-4-6-8-18)21(33)29-24(17-25)9-12-30(2)13-10-24/h18-19H,3-16H2,1-2H3,(H,26,32)(H,29,33)(H,27,28,34)/t19-/m0/s1
• InChIKey: JWWYIBHNWJBXGR-IBGZPJMESA-N
• XLogP: 0.96
• TPSA: 139.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
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-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate (CID 10117240) is ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCNC(=O)C1.

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

The InChIKey is JWWYIBHNWJBXGR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H39N7O4/c1-3-35-23(34)28-22(31-14-11-26-20(32)16-31)27-19(15-18-7-5-4-6-8-18)21(33)29-24(17-25)9-12-30(2)13-10-24/h18-19H,3-16H2,1-2H3,(H,26,32)(H,29,33)(H,27,28,34)/t19-/m0/s1.

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

ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate is sourced from PubChem (CID 10117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).