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

C31H35N3O2 — CID 143175138

IUPAC6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3cccc(CO)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C31H35N3O2/c1-21(2)33-15-7-10-24(18-33)19-34-30(27-12-5-4-8-22(27)3)32-29-14-13-26(17-28(29)31(34)36)25-11-6-9-23(16-25)20-35/h4-6,8-9,11-14,16-17,21,24,35H,7,10,15,18-20H2,1-3H3
InChIKeyBGVHKKKWUGAFPA-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.65
Rot. Bonds6

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

6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 143175138) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID143175138
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3cccc(CO)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C31H35N3O2/c1-21(2)33-15-7-10-24(18-33)19-34-30(27-12-5-4-8-22(27)3)32-29-14-13-26(17-28(29)31(34)36)25-11-6-9-23(16-25)20-35/h4-6,8-9,11-14,16-17,21,24,35H,7,10,15,18-20H2,1-3H3
InChIKeyBGVHKKKWUGAFPA-UHFFFAOYSA-N
XLogP5.65
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 143175138) is 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is Cc1ccccc1-c1nc2ccc(-c3cccc(CO)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1.
What is the InChIKey of 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is BGVHKKKWUGAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-21(2)33-15-7-10-24(18-33)19-34-30(27-12-5-4-8-22(27)3)32-29-14-13-26(17-28(29)31(34)36)25-11-6-9-23(16-25)20-35/h4-6,8-9,11-14,16-17,21,24,35H,7,10,15,18-20H2,1-3H3.
What are the key properties of 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 481.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 143175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).