1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

C28H28N4O — CID 24959200

About 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (PubChem CID 24959200) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
• PubChem CID: 24959200
• Molecular Formula: C28H28N4O
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.23
• IUPAC Name: 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1C
• InChI: InChI=1S/C28H28N4O/c1-19-10-11-23(16-20(19)2)30-28(33)31-27-9-5-6-21-17-32(15-13-25(21)27)18-22-12-14-29-26-8-4-3-7-24(22)26/h3-12,14,16H,13,15,17-18H2,1-2H3,(H2,30,31,33)
• InChIKey: JBHBWQUBBNCXTO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (CID 24959200) is 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is Cc1ccc(NC(=O)Nc2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The InChIKey is JBHBWQUBBNCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-19-10-11-23(16-20(19)2)30-28(33)31-27-9-5-6-21-17-32(15-13-25(21)27)18-22-12-14-29-26-8-4-3-7-24(22)26/h3-12,14,16H,13,15,17-18H2,1-2H3,(H2,30,31,33).

What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea has a molecular weight of 436.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is sourced from PubChem (CID 24959200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).