2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C26H44N6O4 — CID 10118069

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

2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10118069) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 10118069
• Molecular Formula: C26H44N6O4
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.34
• IUPAC Name: 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CC(C)COC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
• InChI: InChI=1S/C26H44N6O4/c1-20(2)18-36-25(34)29-24(32-13-15-35-16-14-32)28-22(17-21-7-5-4-6-8-21)23(33)30-26(19-27)9-11-31(3)12-10-26/h20-22H,4-18H2,1-3H3,(H,30,33)(H,28,29,34)/t22-/m0/s1
• InChIKey: QBFHFPZRNKFWFP-QFIPXVFZSA-N
• XLogP: 2.50
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	2.50
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 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10118069) is 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CC(C)COC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.

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

The InChIKey is QBFHFPZRNKFWFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-20(2)18-36-25(34)29-24(32-13-15-35-16-14-32)28-22(17-21-7-5-4-6-8-21)23(33)30-26(19-27)9-11-31(3)12-10-26/h20-22H,4-18H2,1-3H3,(H,30,33)(H,28,29,34)/t22-/m0/s1.

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

2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 504.68 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10118069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).