(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H27N3O5 — CID 50868507

IUPAC(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H27N3O5/c1-5-10-29-21-8-6-17(11-19(21)16(2)14-27(29,3)4)12-20-24(31)28-26(33)30(25(20)32)18-7-9-22-23(13-18)35-15-34-22/h6-9,11-14H,5,10,15H2,1-4H3,(H,28,31,33)/b20-12-
InChIKeyFESHLYNLZOBXKF-NDENLUEZSA-N
MW473.53 g/mol
LogP4.49
Rot. Bonds4

About (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50868507) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50868507
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H27N3O5/c1-5-10-29-21-8-6-17(11-19(21)16(2)14-27(29,3)4)12-20-24(31)28-26(33)30(25(20)32)18-7-9-22-23(13-18)35-15-34-22/h6-9,11-14H,5,10,15H2,1-4H3,(H,28,31,33)/b20-12-
InChIKeyFESHLYNLZOBXKF-NDENLUEZSA-N
XLogP4.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione 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

(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868366
(5Z)-1-phenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864376
(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
1,3-diphenyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868116
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887377
(5E)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868424
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866435
(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99888157

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50868507) is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FESHLYNLZOBXKF-NDENLUEZSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-5-10-29-21-8-6-17(11-19(21)16(2)14-27(29,3)4)12-20-24(31)28-26(33)30(25(20)32)18-7-9-22-23(13-18)35-15-34-22/h6-9,11-14H,5,10,15H2,1-4H3,(H,28,31,33)/b20-12-.
What are the key properties of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 473.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50868507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).