5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H32N4O4S — CID 3724859

About 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3724859) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3724859
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(CC2(CN3CC4CC(C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)c2ccccc12
• InChI: InChI=1S/C30H32N4O4S/c1-31-27(36)30(28(37)32(2)29(31)39,14-20-11-12-25(38-3)23-8-5-4-7-22(20)23)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3
• InChIKey: SIXJIUNHTBIAFX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 75.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3724859) is 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(CC2(CN3CC4CC(C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)c2ccccc12.

What is the InChIKey of 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SIXJIUNHTBIAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-31-27(36)30(28(37)32(2)29(31)39,14-20-11-12-25(38-3)23-8-5-4-7-22(20)23)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3.

What are the key properties of 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 544.68 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3724859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).