methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C21H36N6O4 — CID 10160211

About methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10160211) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10160211
• Molecular Formula: C21H36N6O4
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.28
• IUPAC Name: methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: COC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
• InChI: InChI=1S/C21H36N6O4/c1-20(2,3)14-16(17(28)25-21(15-22)6-8-26(4)9-7-21)23-18(24-19(29)30-5)27-10-12-31-13-11-27/h16H,6-14H2,1-5H3,(H,25,28)(H,23,24,29)/t16-/m0/s1
• InChIKey: NGBXODISXXIFHX-INIZCTEOSA-N
• XLogP: 0.94
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	0.94
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 methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10160211) is methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is COC(=O)N/C(=N\[C@@H](CC(C)(C)C)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]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is NGBXODISXXIFHX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-20(2,3)14-16(17(28)25-21(15-22)6-8-26(4)9-7-21)23-18(24-19(29)30-5)27-10-12-31-13-11-27/h16H,6-14H2,1-5H3,(H,25,28)(H,23,24,29)/t16-/m0/s1.

What are the key properties of methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 436.56 g/mol, XLogP of 0.94, 4 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]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10160211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).