3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C38H46N6O4 — CID 90966262

About 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 90966262) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 90966262
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2C3CCC2CC(Cc2ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc2)C3)c(OC)c1
• InChI: InChI=1S/C38H46N6O4/c1-24-7-13-28(14-8-24)44-35(23-34(42-44)38(2,3)4)41-36(45)39-27-11-9-25(10-12-27)19-26-20-29-15-16-30(21-26)43(29)37(46)40-32-18-17-31(47-5)22-33(32)48-6/h7-14,17-18,22-23,26,29-30H,15-16,19-21H2,1-6H3,(H,40,46)(H2,39,41,45)
• InChIKey: QQVHSQWUDQLLMM-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 90966262) is 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1ccc(NC(=O)N2C3CCC2CC(Cc2ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc2)C3)c(OC)c1.

What is the InChIKey of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is QQVHSQWUDQLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-24-7-13-28(14-8-24)44-35(23-34(42-44)38(2,3)4)41-36(45)39-27-11-9-25(10-12-27)19-26-20-29-15-16-30(21-26)43(29)37(46)40-32-18-17-31(47-5)22-33(32)48-6/h7-14,17-18,22-23,26,29-30H,15-16,19-21H2,1-6H3,(H,40,46)(H2,39,41,45).

What are the key properties of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 8.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 90966262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).