6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

C30H32ClN3O — CID 23631196

IUPAC6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C30H32ClN3O/c1-20(2)33-16-6-8-22(18-33)19-34-29(26-9-5-4-7-21(26)3)32-28-15-12-24(17-27(28)30(34)35)23-10-13-25(31)14-11-23/h4-5,7,9-15,17,20,22H,6,8,16,18-19H2,1-3H3
InChIKeyDZKYPGWZOFNJJM-UHFFFAOYSA-N
MW486.06 g/mol
LogP6.81
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 23631196) has the molecular formula C30H32ClN3O and a molecular weight of 486.06 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID23631196
Molecular FormulaC30H32ClN3O
Molecular Weight486.06 g/mol
Exact Mass485.22
IUPAC Name6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C30H32ClN3O/c1-20(2)33-16-6-8-22(18-33)19-34-29(26-9-5-4-7-21(26)3)32-28-15-12-24(17-27(28)30(34)35)23-10-13-25(31)14-11-23/h4-5,7,9-15,17,20,22H,6,8,16,18-19H2,1-3H3
InChIKeyDZKYPGWZOFNJJM-UHFFFAOYSA-N
XLogP6.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 23631196) is 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(C(C)C)C1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is DZKYPGWZOFNJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O/c1-20(2)33-16-6-8-22(18-33)19-34-29(26-9-5-4-7-21(26)3)32-28-15-12-24(17-27(28)30(34)35)23-10-13-25(31)14-11-23/h4-5,7,9-15,17,20,22H,6,8,16,18-19H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 486.06 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 23631196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).