5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one

C28H28Cl3N3O — CID 23532728

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 23532728) has the molecular formula C28H28Cl3N3O and a molecular weight of 528.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 23532728
• Molecular Formula: C28H28Cl3N3O
• Molecular Weight: 528.91 g/mol
• Exact Mass: 527.13
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one
• SMILES: CCN1CCCC(Cc2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)C1
• InChI: InChI=1S/C28H28Cl3N3O/c1-2-33-12-6-7-18(17-33)13-19-14-21(20-8-3-4-9-23(20)29)22-16-32-28(35)34(26(22)15-19)27-24(30)10-5-11-25(27)31/h3-5,8-11,14-15,18H,2,6-7,12-13,16-17H2,1H3,(H,32,35)
• InChIKey: DSYLRDGJNLFFJV-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.91
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one (CID 23532728) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one is CCN1CCCC(Cc2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)C1.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is DSYLRDGJNLFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O/c1-2-33-12-6-7-18(17-33)13-19-14-21(20-8-3-4-9-23(20)29)22-16-32-28(35)34(26(22)15-19)27-24(30)10-5-11-25(27)31/h3-5,8-11,14-15,18H,2,6-7,12-13,16-17H2,1H3,(H,32,35).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 528.91 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 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-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).