[4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

C40H54N6O3 — CID 163419010

About [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

[4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (PubChem CID 163419010) has the molecular formula C40H54N6O3 and a molecular weight of 666.91 g/mol. Its IUPAC name is [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
• PubChem CID: 163419010
• Molecular Formula: C40H54N6O3
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.43
• IUPAC Name: [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
• SMILES: CC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(C(C)C)cc5)(CC3)CC4)c3cncc(-c4cnn(C(C)C)c4)n3)CC2)C1
• InChI: InChI=1S/C40H54N6O3/c1-27(2)30-6-10-33(11-7-30)40-17-14-39(15-18-40,16-19-40)26-45(36-22-41-21-35(43-36)32-20-42-46(25-32)28(3)4)37(47)31-8-12-34(13-9-31)49-38(48)44-23-29(5)24-44/h6-7,10-11,20-22,25,27-29,31,34H,8-9,12-19,23-24,26H2,1-5H3
• InChIKey: ZEGYMRKSMCXJKT-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (CID 163419010) is [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is CC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(C(C)C)cc5)(CC3)CC4)c3cncc(-c4cnn(C(C)C)c4)n3)CC2)C1.

What is the InChIKey of [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The InChIKey is ZEGYMRKSMCXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O3/c1-27(2)30-6-10-33(11-7-30)40-17-14-39(15-18-40,16-19-40)26-45(36-22-41-21-35(43-36)32-20-42-46(25-32)28(3)4)37(47)31-8-12-34(13-9-31)49-38(48)44-23-29(5)24-44/h6-7,10-11,20-22,25,27-29,31,34H,8-9,12-19,23-24,26H2,1-5H3.

What are the key properties of [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

[4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate has a molecular weight of 666.91 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-propan-2-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-yl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 163419010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).