11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C25H25N3O4S — CID 74714172

About 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 74714172) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

• Compound Name: 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• PubChem CID: 74714172
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• SMILES: COc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)C3C4OC(=O)C(CC4O)C32)cc1
• InChI: InChI=1S/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3
• InChIKey: ZTVSANLDBSBHOM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The IUPAC name of 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 74714172) is 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

What is the SMILES notation for 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The canonical SMILES for 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is COc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)C3C4OC(=O)C(CC4O)C32)cc1.

What is the InChIKey of 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The InChIKey is ZTVSANLDBSBHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3.

What are the key properties of 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 463.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 74714172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).