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

C26H26Cl3N3O — CID 142802864

IUPAC5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(C3=CCCC=C3Cl)cc(CC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h3-7,13-14,16,30H,1-2,8-12,15H2,(H,31,33)
InChIKeyFQHSXLCMBWRWJJ-UHFFFAOYSA-N
MW502.87 g/mol
LogP7.20
Rot. Bonds4

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

5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one (PubChem CID 142802864) has the molecular formula C26H26Cl3N3O and a molecular weight of 502.87 g/mol. Its IUPAC name is 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one
PubChem CID142802864
Molecular FormulaC26H26Cl3N3O
Molecular Weight502.87 g/mol
Exact Mass501.11
IUPAC Name5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(C3=CCCC=C3Cl)cc(CC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h3-7,13-14,16,30H,1-2,8-12,15H2,(H,31,33)
InChIKeyFQHSXLCMBWRWJJ-UHFFFAOYSA-N
XLogP7.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one (CID 142802864) is 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(C3=CCCC=C3Cl)cc(CC3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is FQHSXLCMBWRWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h3-7,13-14,16,30H,1-2,8-12,15H2,(H,31,33).
What are the key properties of 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one?
5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 502.87 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chlorocyclohexa-1,5-dien-1-yl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylmethyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 142802864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).