3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

C24H26ClN3O3 — CID 1462803

About 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 1462803) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
• PubChem CID: 1462803
• Molecular Formula: C24H26ClN3O3
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C24H26ClN3O3/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-31-20)24(30)26-19-9-7-18(25)8-10-19/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,26,30)(H,27,29)/t20-/m1/s1
• InChIKey: YZBNTVMEMXPVEF-HXUWFJFHSA-N
• XLogP: 5.01
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 1462803) is 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)cc12.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?

The InChIKey is YZBNTVMEMXPVEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-31-20)24(30)26-19-9-7-18(25)8-10-19/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,26,30)(H,27,29)/t20-/m1/s1.

What are the key properties of 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?

3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 439.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 1462803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).