ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate

C39H46N6O4 — CID 68826530

About ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate

ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate (PubChem CID 68826530) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate
• PubChem CID: 68826530
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)N2C3CCC2CC(Cc2cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c2)C3)c1
• InChI: InChI=1S/C39H46N6O4/c1-6-49-36(46)28-10-8-12-30(23-28)41-38(48)44-32-17-18-33(44)22-27(21-32)19-26-9-7-11-29(20-26)40-37(47)42-35-24-34(39(3,4)5)43-45(35)31-15-13-25(2)14-16-31/h7-16,20,23-24,27,32-33H,6,17-19,21-22H2,1-5H3,(H,41,48)(H2,40,42,47)
• InChIKey: QURJISWSCSUEFD-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate (CID 68826530) is ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2C3CCC2CC(Cc2cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c2)C3)c1.

What is the InChIKey of ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate?

The InChIKey is QURJISWSCSUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-6-49-36(46)28-10-8-12-30(23-28)41-38(48)44-32-17-18-33(44)22-27(21-32)19-26-9-7-11-29(20-26)40-37(47)42-35-24-34(39(3,4)5)43-45(35)31-15-13-25(2)14-16-31/h7-16,20,23-24,27,32-33H,6,17-19,21-22H2,1-5H3,(H,41,48)(H2,40,42,47).

What are the key properties of ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate?

ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate has a molecular weight of 662.84 g/mol, XLogP of 8.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate is sourced from PubChem (CID 68826530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).