(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C31H25N3O4 — CID 164909767

IUPAC(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESC=CC(=O)CNC(=O)c1ccccc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIInChI=1S/C31H25N3O4/c1-2-21(35)18-32-30(37)24-8-4-6-10-27(24)34-31(38)28-23-7-3-5-9-26(23)33-29-20(13-16-25(28)29)17-19-11-14-22(36)15-12-19/h2-12,14-15,17,36H,1,13,16,18H2,(H,32,37)(H,34,38)/b20-17+
InChIKeyGLQJSHTWBZEHKJ-LVZFUZTISA-N
MW503.56 g/mol
LogP5.16
Rot. Bonds7

About (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 164909767) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID164909767
Molecular FormulaC31H25N3O4
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESC=CC(=O)CNC(=O)c1ccccc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIInChI=1S/C31H25N3O4/c1-2-21(35)18-32-30(37)24-8-4-6-10-27(24)34-31(38)28-23-7-3-5-9-26(23)33-29-20(13-16-25(28)29)17-19-11-14-22(36)15-12-19/h2-12,14-15,17,36H,1,13,16,18H2,(H,32,37)(H,34,38)/b20-17+
InChIKeyGLQJSHTWBZEHKJ-LVZFUZTISA-N
XLogP5.16
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 164909767) is (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is C=CC(=O)CNC(=O)c1ccccc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2.
What is the InChIKey of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is GLQJSHTWBZEHKJ-LVZFUZTISA-N. The full InChI is InChI=1S/C31H25N3O4/c1-2-21(35)18-32-30(37)24-8-4-6-10-27(24)34-31(38)28-23-7-3-5-9-26(23)33-29-20(13-16-25(28)29)17-19-11-14-22(36)15-12-19/h2-12,14-15,17,36H,1,13,16,18H2,(H,32,37)(H,34,38)/b20-17+.
What are the key properties of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(2-oxobut-3-enylcarbamoyl)phenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 164909767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).