6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one

C29H30ClN3O — CID 69159619

IUPAC6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one
SMILESCc1ccc(CN2C(=O)CCC(C)C2C2N=c3cc(Cl)ccc3=CN2Cc2ccccc2)cc1
InChIInChI=1S/C29H30ClN3O/c1-20-8-11-23(12-9-20)18-33-27(34)15-10-21(2)28(33)29-31-26-16-25(30)14-13-24(26)19-32(29)17-22-6-4-3-5-7-22/h3-9,11-14,16,19,21,28-29H,10,15,17-18H2,1-2H3
InChIKeyTUSLXOALBQMKKO-UHFFFAOYSA-N
MW472.03 g/mol
LogP4.68
Rot. Bonds5

About 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one

6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one (PubChem CID 69159619) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one
PubChem CID69159619
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one
SMILESCc1ccc(CN2C(=O)CCC(C)C2C2N=c3cc(Cl)ccc3=CN2Cc2ccccc2)cc1
InChIInChI=1S/C29H30ClN3O/c1-20-8-11-23(12-9-20)18-33-27(34)15-10-21(2)28(33)29-31-26-16-25(30)14-13-24(26)19-32(29)17-22-6-4-3-5-7-22/h3-9,11-14,16,19,21,28-29H,10,15,17-18H2,1-2H3
InChIKeyTUSLXOALBQMKKO-UHFFFAOYSA-N
XLogP4.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-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 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one?
The IUPAC name of 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one (CID 69159619) is 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one?
The canonical SMILES for 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one is Cc1ccc(CN2C(=O)CCC(C)C2C2N=c3cc(Cl)ccc3=CN2Cc2ccccc2)cc1.
What is the InChIKey of 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one?
The InChIKey is TUSLXOALBQMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O/c1-20-8-11-23(12-9-20)18-33-27(34)15-10-21(2)28(33)29-31-26-16-25(30)14-13-24(26)19-32(29)17-22-6-4-3-5-7-22/h3-9,11-14,16,19,21,28-29H,10,15,17-18H2,1-2H3.
What are the key properties of 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one?
6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one has a molecular weight of 472.03 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-7-chloro-2H-quinazolin-2-yl)-5-methyl-1-[(4-methylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 69159619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).