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

C27H35N3O2 — CID 11604467

IUPAC6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1cccc(Oc2ccc3nc(C(C)C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)c1
InChIInChI=1S/C27H35N3O2/c1-18(2)26-28-25-12-11-23(32-22-10-6-8-20(5)14-22)15-24(25)27(31)30(26)17-21-9-7-13-29(16-21)19(3)4/h6,8,10-12,14-15,18-19,21H,7,9,13,16-17H2,1-5H3/t21-/m0/s1
InChIKeyVSYPQYHWNWJKGZ-NRFANRHFSA-N
MW433.60 g/mol
LogP5.74
Rot. Bonds6

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

6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 11604467) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID11604467
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1cccc(Oc2ccc3nc(C(C)C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)c1
InChIInChI=1S/C27H35N3O2/c1-18(2)26-28-25-12-11-23(32-22-10-6-8-20(5)14-22)15-24(25)27(31)30(26)17-21-9-7-13-29(16-21)19(3)4/h6,8,10-12,14-15,18-19,21H,7,9,13,16-17H2,1-5H3/t21-/m0/s1
InChIKeyVSYPQYHWNWJKGZ-NRFANRHFSA-N
XLogP5.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

6-(2-fluorophenoxy)-2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143174930
6-(4-aminophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175273
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
CID 143174829
6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143174780
2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 135352374
6-(2,3-dichlorophenyl)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175087
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138
2-ethyl-6-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175024
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 163777443
6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 57345597
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175311

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 11604467) is 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is Cc1cccc(Oc2ccc3nc(C(C)C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3c2)c1.
What is the InChIKey of 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is VSYPQYHWNWJKGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-18(2)26-28-25-12-11-23(32-22-10-6-8-20(5)14-22)15-24(25)27(31)30(26)17-21-9-7-13-29(16-21)19(3)4/h6,8,10-12,14-15,18-19,21H,7,9,13,16-17H2,1-5H3/t21-/m0/s1.
What are the key properties of 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 433.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 11604467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).