3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea

C26H31ClN4O2 — CID 1462373

About 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea

3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea (PubChem CID 1462373) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
• PubChem CID: 1462373
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
• SMILES: CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClN4O2/c1-4-30-13-5-6-23(30)16-31(26(33)28-22-11-9-21(27)10-12-22)15-20-14-19-8-7-17(2)18(3)24(19)29-25(20)32/h7-12,14,23H,4-6,13,15-16H2,1-3H3,(H,28,33)(H,29,32)/t23-/m1/s1
• InChIKey: XFHHYWCBESQXGC-HSZRJFAPSA-N
• XLogP: 5.32
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea (CID 1462373) is 3-(4-chlorophenyl)-1-[(7,8-dimethyl-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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea is CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

The InChIKey is XFHHYWCBESQXGC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-4-30-13-5-6-23(30)16-31(26(33)28-22-11-9-21(27)10-12-22)15-20-14-19-8-7-17(2)18(3)24(19)29-25(20)32/h7-12,14,23H,4-6,13,15-16H2,1-3H3,(H,28,33)(H,29,32)/t23-/m1/s1.

What are the key properties of 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea?

3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea has a molecular weight of 467.01 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 1462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).