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

C38H46N6O3 — CID 90722649

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

3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 90722649) has the molecular formula C38H46N6O3 and a molecular weight of 634.83 g/mol. Its IUPAC name is 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 90722649
• Molecular Formula: C38H46N6O3
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.36
• IUPAC Name: 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2C3CCC2CC(Cc2cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c2)C3)c(C)c1
• InChI: InChI=1S/C38H46N6O3/c1-24-10-12-29(13-11-24)44-35(23-34(42-44)38(3,4)5)41-36(45)39-28-9-7-8-26(20-28)19-27-21-30-14-15-31(22-27)43(30)37(46)40-33-17-16-32(47-6)18-25(33)2/h7-13,16-18,20,23,27,30-31H,14-15,19,21-22H2,1-6H3,(H,40,46)(H2,39,41,45)
• InChIKey: VRHZCXZHLHOAIO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 90722649) is 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

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

The canonical SMILES for 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1ccc(NC(=O)N2C3CCC2CC(Cc2cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c2)C3)c(C)c1.

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

The InChIKey is VRHZCXZHLHOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O3/c1-24-10-12-29(13-11-24)44-35(23-34(42-44)38(3,4)5)41-36(45)39-28-9-7-8-26(20-28)19-27-21-30-14-15-31(22-27)43(30)37(46)40-33-17-16-32(47-6)18-25(33)2/h7-13,16-18,20,23,27,30-31H,14-15,19,21-22H2,1-6H3,(H,40,46)(H2,39,41,45).

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

3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 634.83 g/mol, XLogP of 8.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 90722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).