1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea

C40H46N6O3 — CID 68823604

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea (PubChem CID 68823604) has the molecular formula C40H46N6O3 and a molecular weight of 658.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea
• PubChem CID: 68823604
• Molecular Formula: C40H46N6O3
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.36
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4CC(=O)c3ccc4c(c3)CCC(=O)N4)cc2)cc1
• InChI: InChI=1S/C40H46N6O3/c1-25-5-13-31(14-6-25)46-37(23-36(44-46)40(2,3)4)43-39(49)41-30-11-7-26(8-12-30)19-27-20-32-15-16-33(21-27)45(32)24-35(47)29-9-17-34-28(22-29)10-18-38(48)42-34/h5-9,11-14,17,22-23,27,32-33H,10,15-16,18-21,24H2,1-4H3,(H,42,48)(H2,41,43,49)
• InChIKey: GKNGKGFWOIPFSU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 108.36 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	658.85
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea (CID 68823604) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4CC(=O)c3ccc4c(c3)CCC(=O)N4)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea?

The InChIKey is GKNGKGFWOIPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O3/c1-25-5-13-31(14-6-25)46-37(23-36(44-46)40(2,3)4)43-39(49)41-30-11-7-26(8-12-30)19-27-20-32-15-16-33(21-27)45(32)24-35(47)29-9-17-34-28(22-29)10-18-38(48)42-34/h5-9,11-14,17,22-23,27,32-33H,10,15-16,18-21,24H2,1-4H3,(H,42,48)(H2,41,43,49).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea has a molecular weight of 658.85 g/mol, XLogP of 7.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea is sourced from PubChem (CID 68823604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).