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

C23H40N6O4 — CID 10115776

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

methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10115776) has the molecular formula C23H40N6O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-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-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10115776
• Molecular Formula: C23H40N6O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.31
• IUPAC Name: methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C(\NC(=O)OC)N2CCOCC2)CC1
• InChI: InChI=1S/C23H40N6O4/c1-6-9-28-10-7-23(17-24,8-11-28)27-19(30)18(16-22(2,3)4)25-20(26-21(31)32-5)29-12-14-33-15-13-29/h18H,6-16H2,1-5H3,(H,27,30)(H,25,26,31)/t18-/m0/s1
• InChIKey: UWNLKDNVYHSNLN-SFHVURJKSA-N
• XLogP: 1.72
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	1.72
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-propylpiperidin-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-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10115776) is methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-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-propylpiperidin-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-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C(\NC(=O)OC)N2CCOCC2)CC1.

What is the InChIKey of methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is UWNLKDNVYHSNLN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H40N6O4/c1-6-9-28-10-7-23(17-24,8-11-28)27-19(30)18(16-22(2,3)4)25-20(26-21(31)32-5)29-12-14-33-15-13-29/h18H,6-16H2,1-5H3,(H,27,30)(H,25,26,31)/t18-/m0/s1.

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

methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 1.72, 6 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-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10115776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).