3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C24H33N3O3 — CID 1138187

About 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 1138187) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
• PubChem CID: 1138187
• Molecular Formula: C24H33N3O3
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.25
• IUPAC Name: 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)NC3CCCCC3)cc12
• InChI: InChI=1S/C24H33N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h10-11,13,19-20H,3-9,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1
• InChIKey: FISLPYBIYTXSAI-FQEVSTJZSA-N
• XLogP: 4.17
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The IUPAC name of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 1138187) is 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

What is the SMILES notation for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The canonical SMILES for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)NC3CCCCC3)cc12.

What is the InChIKey of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The InChIKey is FISLPYBIYTXSAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h10-11,13,19-20H,3-9,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1.

What are the key properties of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 411.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 1138187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).