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

C29H30ClN3O2 — CID 143174834

IUPAC6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CCO)C1
InChIInChI=1S/C29H30ClN3O2/c1-20-5-2-3-7-25(20)28-31-27-13-10-23(22-8-11-24(30)12-9-22)17-26(27)29(35)33(28)19-21-6-4-14-32(18-21)15-16-34/h2-3,5,7-13,17,21,34H,4,6,14-16,18-19H2,1H3
InChIKeyOIEMLFKPQUCXIY-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.40
Rot. Bonds6

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

6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one (PubChem CID 143174834) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
PubChem CID143174834
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CCO)C1
InChIInChI=1S/C29H30ClN3O2/c1-20-5-2-3-7-25(20)28-31-27-13-10-23(22-8-11-24(30)12-9-22)17-26(27)29(35)33(28)19-21-6-4-14-32(18-21)15-16-34/h2-3,5,7-13,17,21,34H,4,6,14-16,18-19H2,1H3
InChIKeyOIEMLFKPQUCXIY-UHFFFAOYSA-N
XLogP5.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one (CID 143174834) is 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CCO)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one?
The InChIKey is OIEMLFKPQUCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20-5-2-3-7-25(20)28-31-27-13-10-23(22-8-11-24(30)12-9-22)17-26(27)29(35)33(28)19-21-6-4-14-32(18-21)15-16-34/h2-3,5,7-13,17,21,34H,4,6,14-16,18-19H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one?
6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one has a molecular weight of 488.03 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 143174834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).