5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride

C28H28ClN3O7 — CID 131664591

About 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride

5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride (PubChem CID 131664591) has the molecular formula C28H28ClN3O7 and a molecular weight of 554.00 g/mol. Its IUPAC name is 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride.

Molecular Properties

• Compound Name: 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
• PubChem CID: 131664591
• Molecular Formula: C28H28ClN3O7
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
• SMILES: COc1c2c(cc3c1C(C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)N(C)CC3)OCO2.Cl
• InChI: InChI=1S/C28H27N3O7.ClH/c1-29-12-11-18-15-22-24(38-16-37-22)25(35-4)23(18)21(29)6-5-13-36-19-9-7-17(8-10-19)14-20-26(32)30(2)28(34)31(3)27(20)33;/h7-10,14-15,21H,11-13,16H2,1-4H3;1H
• InChIKey: DECUNHCJEOXYCJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 97.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride?

The IUPAC name of 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride (CID 131664591) is 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride.

What is the SMILES notation for 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride?

The canonical SMILES for 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride is COc1c2c(cc3c1C(C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)N(C)CC3)OCO2.Cl.

What is the InChIKey of 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride?

The InChIKey is DECUNHCJEOXYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7.ClH/c1-29-12-11-18-15-22-24(38-16-37-22)25(35-4)23(18)21(29)6-5-13-36-19-9-7-17(8-10-19)14-20-26(32)30(2)28(34)31(3)27(20)33;/h7-10,14-15,21H,11-13,16H2,1-4H3;1H.

What are the key properties of 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride?

5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride has a molecular weight of 554.00 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride is sourced from PubChem (CID 131664591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).