3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C24H33N3O5 — CID 25452444

About 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 25452444) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
• PubChem CID: 25452444
• Molecular Formula: C24H33N3O5
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
• SMILES: COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C24H33N3O5/c1-30-21-12-16-11-17(23(28)26-20(16)13-22(21)31-2)14-27(15-19-9-6-10-32-19)24(29)25-18-7-4-3-5-8-18/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,29)(H,26,28)/t19-/m0/s1
• InChIKey: PBQGPCMEKHMPOA-IBGZPJMESA-N
• XLogP: 3.57
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The IUPAC name of 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 25452444) is 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

What is the SMILES notation for 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The canonical SMILES for 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

The InChIKey is PBQGPCMEKHMPOA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N3O5/c1-30-21-12-16-11-17(23(28)26-20(16)13-22(21)31-2)14-27(15-19-9-6-10-32-19)24(29)25-18-7-4-3-5-8-18/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,29)(H,26,28)/t19-/m0/s1.

What are the key properties of 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?

3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 443.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 25452444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).