(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

C29H35N3O4 — CID 50863717

About (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

(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 (PubChem CID 50863717) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 50863717
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: (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
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C29H35N3O4/c1-8-11-31-24-15-25(36-7)20(13-22(24)19(4)16-29(31,5)6)14-23-26(33)30-28(35)32(27(23)34)21-10-9-17(2)18(3)12-21/h9-10,12-15,19H,8,11,16H2,1-7H3,(H,30,33,35)/b23-14-
• InChIKey: QPKWVSMXULOJIR-UCQKPKSFSA-N
• XLogP: 5.48
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (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?

The InChIKey is QPKWVSMXULOJIR-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-8-11-31-24-15-25(36-7)20(13-22(24)19(4)16-29(31,5)6)14-23-26(33)30-28(35)32(27(23)34)21-10-9-17(2)18(3)12-21/h9-10,12-15,19H,8,11,16H2,1-7H3,(H,30,33,35)/b23-14-.

What are the key properties of (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?

(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 has a molecular weight of 489.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 50863717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).