1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea

C35H31N5O2 — CID 142129113

About 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea

1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea (PubChem CID 142129113) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea
• PubChem CID: 142129113
• Molecular Formula: C35H31N5O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.25
• IUPAC Name: 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea
• SMILES: Cc1ccc(C(O)(c2ccc3nc(NC(=O)Nc4ccccc4)cc(-c4cccc(C)c4)c3c2)c2cncn2C)cc1
• InChI: InChI=1S/C35H31N5O2/c1-23-12-14-26(15-13-23)35(42,32-21-36-22-40(32)3)27-16-17-31-30(19-27)29(25-9-7-8-24(2)18-25)20-33(38-31)39-34(41)37-28-10-5-4-6-11-28/h4-22,42H,1-3H3,(H2,37,38,39,41)
• InChIKey: SWNMBFNTEJRNGN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea?

The IUPAC name of 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea (CID 142129113) is 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea?

The canonical SMILES for 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea is Cc1ccc(C(O)(c2ccc3nc(NC(=O)Nc4ccccc4)cc(-c4cccc(C)c4)c3c2)c2cncn2C)cc1.

What is the InChIKey of 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea?

The InChIKey is SWNMBFNTEJRNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-23-12-14-26(15-13-23)35(42,32-21-36-22-40(32)3)27-16-17-31-30(19-27)29(25-9-7-8-24(2)18-25)20-33(38-31)39-34(41)37-28-10-5-4-6-11-28/h4-22,42H,1-3H3,(H2,37,38,39,41).

What are the key properties of 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea?

1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea has a molecular weight of 553.67 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea is sourced from PubChem (CID 142129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).