(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H31N3O4 — CID 50862439

IUPAC(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31N3O4/c1-6-13-29-23-12-7-18(14-21(23)17(2)16-27(29,3)4)15-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-5)11-9-19/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,31,33)/b22-15-
InChIKeyJQCDRHRCBJVFNG-JCMHNJIXSA-N
MW461.56 g/mol
LogP4.86
Rot. Bonds5

About (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50862439) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50862439
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31N3O4/c1-6-13-29-23-12-7-18(14-21(23)17(2)16-27(29,3)4)15-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-5)11-9-19/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,31,33)/b22-15-
InChIKeyJQCDRHRCBJVFNG-JCMHNJIXSA-N
XLogP4.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5E)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 132674186
(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862426
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50862271
(5E)-1-(4-ethoxyphenyl)-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99885422
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132944286
(5E)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132673510
1,3-diphenyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50862342
(5Z)-1-(3,4-dimethylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50863717
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132676391
(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124648981
(5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132679516
(5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862935

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50862439) is (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)CC1(C)C.
What is the InChIKey of (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JQCDRHRCBJVFNG-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-6-13-29-23-12-7-18(14-21(23)17(2)16-27(29,3)4)15-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-5)11-9-19/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,31,33)/b22-15-.
What are the key properties of (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 461.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50862439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).