6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

C27H26ClN3O — CID 23631195

IUPAC6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCNC1
InChIInChI=1S/C27H26ClN3O/c1-18-5-2-3-7-23(18)26-30-25-13-10-21(20-8-11-22(28)12-9-20)15-24(25)27(32)31(26)17-19-6-4-14-29-16-19/h2-3,5,7-13,15,19,29H,4,6,14,16-17H2,1H3
InChIKeyKEDIOFJBLQAMKU-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.69
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (PubChem CID 23631195) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
PubChem CID23631195
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCNC1
InChIInChI=1S/C27H26ClN3O/c1-18-5-2-3-7-23(18)26-30-25-13-10-21(20-8-11-22(28)12-9-20)15-24(25)27(32)31(26)17-19-6-4-14-29-16-19/h2-3,5,7-13,15,19,29H,4,6,14,16-17H2,1H3
InChIKeyKEDIOFJBLQAMKU-UHFFFAOYSA-N
XLogP5.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (CID 23631195) is 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCNC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is KEDIOFJBLQAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-18-5-2-3-7-23(18)26-30-25-13-10-21(20-8-11-22(28)12-9-20)15-24(25)27(32)31(26)17-19-6-4-14-29-16-19/h2-3,5,7-13,15,19,29H,4,6,14,16-17H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 443.98 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 23631195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).