[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C27H37N5O2 — CID 59885528

About [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 59885528) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 59885528
• Molecular Formula: C27H37N5O2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.29
• IUPAC Name: [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(Cn2cncc2CN2CCN(C(=O)OC3CC(C)CC[C@H]3C(C)C)CC2)cc1
• InChI: InChI=1S/C27H37N5O2/c1-20(2)25-10-5-21(3)15-26(25)34-27(33)31-13-11-30(12-14-31)18-24-16-29-19-32(24)17-22-6-8-23(28-4)9-7-22/h6-9,16,19-21,25-26H,5,10-15,17-18H2,1-3H3/t21?,25-,26?/m0/s1
• InChIKey: XNPPRPWEHVMAKQ-DOTRQFKVSA-N
• XLogP: 5.20
• TPSA: 54.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 59885528) is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(Cn2cncc2CN2CCN(C(=O)OC3CC(C)CC[C@H]3C(C)C)CC2)cc1.

What is the InChIKey of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is XNPPRPWEHVMAKQ-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-20(2)25-10-5-21(3)15-26(25)34-27(33)31-13-11-30(12-14-31)18-24-16-29-19-32(24)17-22-6-8-23(28-4)9-7-22/h6-9,16,19-21,25-26H,5,10-15,17-18H2,1-3H3/t21?,25-,26?/m0/s1.

What are the key properties of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 463.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59885528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).