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

C38H44N6O3 — CID 68824210

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824210) has the molecular formula C38H44N6O3 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824210
• Molecular Formula: C38H44N6O3
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.35
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(CC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
• InChI: InChI=1S/C38H44N6O3/c1-25-9-13-30(14-10-25)44-35(23-34(42-44)38(2,3)4)41-37(47)40-31-8-6-5-7-27(31)21-26-17-19-43(20-18-26)24-33(45)29-11-15-32-28(22-29)12-16-36(46)39-32/h5-11,13-15,22-23,26H,12,16-21,24H2,1-4H3,(H,39,46)(H2,40,41,47)
• InChIKey: STRWCJMXHZUUST-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	7.14
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-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824210) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(CC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1.

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

The InChIKey is STRWCJMXHZUUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-25-9-13-30(14-10-25)44-35(23-34(42-44)38(2,3)4)41-37(47)40-31-8-6-5-7-27(31)21-26-17-19-43(20-18-26)24-33(45)29-11-15-32-28(22-29)12-16-36(46)39-32/h5-11,13-15,22-23,26H,12,16-21,24H2,1-4H3,(H,39,46)(H2,40,41,47).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 632.81 g/mol, XLogP of 7.14, 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-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).