1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea

C25H31N4O2+ — CID 7141141

About 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea

1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea (PubChem CID 7141141) has the molecular formula C25H31N4O2+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
• PubChem CID: 7141141
• Molecular Formula: C25H31N4O2+
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.24
• IUPAC Name: 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
• SMILES: CC[NH+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-3-28-13-7-10-22(28)17-29(25(31)26-21-8-5-4-6-9-21)16-20-15-19-12-11-18(2)14-23(19)27-24(20)30/h4-6,8-9,11-12,14-15,22H,3,7,10,13,16-17H2,1-2H3,(H,26,31)(H,27,30)/p+1/t22-/m1/s1
• InChIKey: OOUIQNNPBHLLLJ-JOCHJYFZSA-O
• XLogP: 2.94
• 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	419.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea (CID 7141141) is 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea.

What is the SMILES notation for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The canonical SMILES for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea is CC[NH+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1.

What is the InChIKey of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The InChIKey is OOUIQNNPBHLLLJ-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H30N4O2/c1-3-28-13-7-10-22(28)17-29(25(31)26-21-8-5-4-6-9-21)16-20-15-19-12-11-18(2)14-23(19)27-24(20)30/h4-6,8-9,11-12,14-15,22H,3,7,10,13,16-17H2,1-2H3,(H,26,31)(H,27,30)/p+1/t22-/m1/s1.

What are the key properties of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea has a molecular weight of 419.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea is sourced from PubChem (CID 7141141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).