3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea

C26H38N4O2 — CID 649129

About 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea (PubChem CID 649129) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
• PubChem CID: 649129
• Molecular Formula: C26H38N4O2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.30
• IUPAC Name: 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
• SMILES: CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C26H38N4O2/c1-4-29-12-8-11-22(29)17-30(26(32)27-21-9-6-5-7-10-21)16-20-15-23-19(3)13-18(2)14-24(23)28-25(20)31/h13-15,21-22H,4-12,16-17H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: SDACTFXNGMCQLR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?

The IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea (CID 649129) is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea.

What is the SMILES notation for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?

The canonical SMILES for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea is CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?

The InChIKey is SDACTFXNGMCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-4-29-12-8-11-22(29)17-30(26(32)27-21-9-6-5-7-10-21)16-20-15-23-19(3)13-18(2)14-24(23)28-25(20)31/h13-15,21-22H,4-12,16-17H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea has a molecular weight of 438.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).