3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one

C26H29N3O4 — CID 56964080

IUPAC3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1/C(=C/c1ccc(OC)c(OC)c1)C(=O)N1CCCCC1
InChIInChI=1S/C26H29N3O4/c1-4-24-27-20-11-7-6-10-19(20)25(30)29(24)21(26(31)28-14-8-5-9-15-28)16-18-12-13-22(32-2)23(17-18)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3/b21-16+
InChIKeyUGVBLDDYFBLRTG-LTGZKZEYSA-N
MW447.54 g/mol
LogP3.99
Rot. Bonds6

About 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one

3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one (PubChem CID 56964080) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one
PubChem CID56964080
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1/C(=C/c1ccc(OC)c(OC)c1)C(=O)N1CCCCC1
InChIInChI=1S/C26H29N3O4/c1-4-24-27-20-11-7-6-10-19(20)25(30)29(24)21(26(31)28-14-8-5-9-15-28)16-18-12-13-22(32-2)23(17-18)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3/b21-16+
InChIKeyUGVBLDDYFBLRTG-LTGZKZEYSA-N
XLogP3.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 4040076
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 11956976
3-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-methylquinazolin-4-one
CID 56964195
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
(2-oxo-2-piperidin-1-ylethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6520004
3-cyclopropyl-2-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 55371972
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1096231
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
N-(2-ethyl-4-oxoquinazolin-3-yl)cycloheptanecarboxamide
CID 24823328
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one?
The IUPAC name of 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one (CID 56964080) is 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one?
The canonical SMILES for 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one is CCc1nc2ccccc2c(=O)n1/C(=C/c1ccc(OC)c(OC)c1)C(=O)N1CCCCC1.
What is the InChIKey of 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one?
The InChIKey is UGVBLDDYFBLRTG-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-24-27-20-11-7-6-10-19(20)25(30)29(24)21(26(31)28-14-8-5-9-15-28)16-18-12-13-22(32-2)23(17-18)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3/b21-16+.
What are the key properties of 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one?
3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one has a molecular weight of 447.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-ethylquinazolin-4-one is sourced from PubChem (CID 56964080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).