5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H34N4O4S — CID 175141834

About 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175141834) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175141834
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COC1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)CC1
• InChI: InChI=1S/C32H34N4O4S/c1-17-16-21(40-20-6-4-3-5-7-20)12-13-22(17)32(35)23-14-15-24(33)28-25(23)26(27(34)30(32)37)29(41-28)31(38)36-18-8-10-19(39-2)11-9-18/h3-7,12-16,18-19,27H,8-11,33-35H2,1-2H3,(H,36,38)
• InChIKey: YDHPFBDFDUVWTG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 142.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175141834) is 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COC1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)CC1.

What is the InChIKey of 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is YDHPFBDFDUVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-17-16-21(40-20-6-4-3-5-7-20)12-13-22(17)32(35)23-14-15-24(33)28-25(23)26(27(34)30(32)37)29(41-28)31(38)36-18-8-10-19(39-2)11-9-18/h3-7,12-16,18-19,27H,8-11,33-35H2,1-2H3,(H,36,38).

What are the key properties of 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 5.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175141834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).