2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

C22H21N3O4 — CID 178071028

IUPAC2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(O)CC1
InChIInChI=1S/C22H21N3O4/c26-16-7-4-15(5-8-16)21-23-20-14(2-1-3-18(20)22(29)24-21)6-9-19(28)25-12-10-17(27)11-13-25/h1-9,17,26-27H,10-13H2,(H,23,24,29)/b9-6+
InChIKeyFSZHLFQSVDSLFZ-RMKNXTFCSA-N
MW391.43 g/mol
LogP2.29
Rot. Bonds3

About 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (PubChem CID 178071028) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
PubChem CID178071028
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(O)CC1
InChIInChI=1S/C22H21N3O4/c26-16-7-4-15(5-8-16)21-23-20-14(2-1-3-18(20)22(29)24-21)6-9-19(28)25-12-10-17(27)11-13-25/h1-9,17,26-27H,10-13H2,(H,23,24,29)/b9-6+
InChIKeyFSZHLFQSVDSLFZ-RMKNXTFCSA-N
XLogP2.29
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (CID 178071028) is 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is O=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The InChIKey is FSZHLFQSVDSLFZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-16-7-4-15(5-8-16)21-23-20-14(2-1-3-18(20)22(29)24-21)6-9-19(28)25-12-10-17(27)11-13-25/h1-9,17,26-27H,10-13H2,(H,23,24,29)/b9-6+.
What are the key properties of 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one has a molecular weight of 391.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-8-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is sourced from PubChem (CID 178071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).