3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea

C26H31ClN4O3 — CID 25452235

About 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea

3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea (PubChem CID 25452235) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
• PubChem CID: 25452235
• Molecular Formula: C26H31ClN4O3
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.21
• IUPAC Name: 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1
• InChI: InChI=1S/C26H31ClN4O3/c1-3-30-13-5-6-22(30)17-31(26(33)28-21-9-7-20(27)8-10-21)16-19-14-18-15-23(34-4-2)11-12-24(18)29-25(19)32/h7-12,14-15,22H,3-6,13,16-17H2,1-2H3,(H,28,33)(H,29,32)/t22-/m1/s1
• InChIKey: ZAZKKDHVSGBQCP-JOCHJYFZSA-N
• XLogP: 5.10
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea (CID 25452235) is 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea is CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The InChIKey is ZAZKKDHVSGBQCP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-3-30-13-5-6-22(30)17-31(26(33)28-21-9-7-20(27)8-10-21)16-19-14-18-15-23(34-4-2)11-12-24(18)29-25(19)32/h7-12,14-15,22H,3-6,13,16-17H2,1-2H3,(H,28,33)(H,29,32)/t22-/m1/s1.

What are the key properties of 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea has a molecular weight of 483.01 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 25452235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).