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

C23H23N3O4 — CID 178071023

IUPAC8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(CO)CC1
InChIInChI=1S/C23H23N3O4/c27-14-15-10-12-26(13-11-15)20(29)9-6-16-2-1-3-19-21(16)24-22(25-23(19)30)17-4-7-18(28)8-5-17/h1-9,15,27-28H,10-14H2,(H,24,25,30)/b9-6+
InChIKeyJCGMQPBQKWZNNF-RMKNXTFCSA-N
MW405.45 g/mol
LogP2.54
Rot. Bonds4

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

8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one (PubChem CID 178071023) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one
PubChem CID178071023
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(CO)CC1
InChIInChI=1S/C23H23N3O4/c27-14-15-10-12-26(13-11-15)20(29)9-6-16-2-1-3-19-21(16)24-22(25-23(19)30)17-4-7-18(28)8-5-17/h1-9,15,27-28H,10-14H2,(H,24,25,30)/b9-6+
InChIKeyJCGMQPBQKWZNNF-RMKNXTFCSA-N
XLogP2.54
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.54
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 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one (CID 178071023) is 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one is O=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)N1CCC(CO)CC1.
What is the InChIKey of 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one?
The InChIKey is JCGMQPBQKWZNNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-14-15-10-12-26(13-11-15)20(29)9-6-16-2-1-3-19-21(16)24-22(25-23(19)30)17-4-7-18(28)8-5-17/h1-9,15,27-28H,10-14H2,(H,24,25,30)/b9-6+.
What are the key properties of 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one?
8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one has a molecular weight of 405.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178071023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).