3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea

C25H37N4O2+ — CID 7099467

About 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea

3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea (PubChem CID 7099467) has the molecular formula C25H37N4O2+ and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
• PubChem CID: 7099467
• Molecular Formula: C25H37N4O2+
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.29
• IUPAC Name: 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
• SMILES: Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C25H36N4O2/c1-18-10-11-20-16-21(24(30)27-23(20)19(18)2)17-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h10-11,16,22H,3-9,12-15,17H2,1-2H3,(H,26,31)(H,27,30)/p+1
• InChIKey: MLSYXEATSZWWGA-UHFFFAOYSA-O
• XLogP: 2.67
• TPSA: 69.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The IUPAC name of 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea (CID 7099467) is 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea.

What is the SMILES notation for 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The canonical SMILES for 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea is Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C.

What is the InChIKey of 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

The InChIKey is MLSYXEATSZWWGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36N4O2/c1-18-10-11-20-16-21(24(30)27-23(20)19(18)2)17-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h10-11,16,22H,3-9,12-15,17H2,1-2H3,(H,26,31)(H,27,30)/p+1.

What are the key properties of 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea?

3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea has a molecular weight of 425.60 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea is sourced from PubChem (CID 7099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).