2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one

C26H27N3O2 — CID 56659868

IUPAC2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1
InChIInChI=1S/C26H27N3O2/c30-22-11-7-10-21(17-22)29-25(16-19-8-3-1-4-9-19)27-24-13-12-20(18-23(24)26(29)31)28-14-5-2-6-15-28/h1,3-4,7-13,17-18,25,27,30H,2,5-6,14-16H2
InChIKeyWKYJMWZOFLMOGO-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.02
Rot. Bonds4

About 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one

2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one (PubChem CID 56659868) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one
PubChem CID56659868
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1
InChIInChI=1S/C26H27N3O2/c30-22-11-7-10-21(17-22)29-25(16-19-8-3-1-4-9-19)27-24-13-12-20(18-23(24)26(29)31)28-14-5-2-6-15-28/h1,3-4,7-13,17-18,25,27,30H,2,5-6,14-16H2
InChIKeyWKYJMWZOFLMOGO-UHFFFAOYSA-N
XLogP5.02
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one (CID 56659868) is 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one is O=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1.
What is the InChIKey of 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one?
The InChIKey is WKYJMWZOFLMOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c30-22-11-7-10-21(17-22)29-25(16-19-8-3-1-4-9-19)27-24-13-12-20(18-23(24)26(29)31)28-14-5-2-6-15-28/h1,3-4,7-13,17-18,25,27,30H,2,5-6,14-16H2.
What are the key properties of 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one?
2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one has a molecular weight of 413.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-hydroxyphenyl)-6-piperidin-1-yl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 56659868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).