5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one

C26H24Cl3N3O — CID 22648202

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one (PubChem CID 22648202) has the molecular formula C26H24Cl3N3O and a molecular weight of 500.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one
• PubChem CID: 22648202
• Molecular Formula: C26H24Cl3N3O
• Molecular Weight: 500.86 g/mol
• Exact Mass: 499.10
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one
• SMILES: O=C1NCc2c(-c3ccccc3Cl)cc(CC3CCCNC3)cc2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H24Cl3N3O/c27-21-7-2-1-6-18(21)19-12-17(11-16-5-4-10-30-14-16)13-24-20(19)15-31-26(33)32(24)25-22(28)8-3-9-23(25)29/h1-3,6-9,12-13,16,30H,4-5,10-11,14-15H2,(H,31,33)
• InChIKey: KBHZDAUZTMWZMD-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one (CID 22648202) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(CC3CCCNC3)cc2N1c1c(Cl)cccc1Cl.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one?

The InChIKey is KBHZDAUZTMWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O/c27-21-7-2-1-6-18(21)19-12-17(11-16-5-4-10-30-14-16)13-24-20(19)15-31-26(33)32(24)25-22(28)8-3-9-23(25)29/h1-3,6-9,12-13,16,30H,4-5,10-11,14-15H2,(H,31,33).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 500.86 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22648202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).