1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

C24H27N3O3 — CID 3172385

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 3172385) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• PubChem CID: 3172385
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc12
• InChI: InChI=1S/C24H27N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: NWHBNPQGXGBQND-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 3172385) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

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

The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc12.

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

The InChIKey is NWHBNPQGXGBQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,25,29)(H,26,28).

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

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 405.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 3172385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).