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

C37H42N6O4S — CID 175138368

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

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138368) has the molecular formula C37H42N6O4S and a molecular weight of 666.85 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175138368
• Molecular Formula: C37H42N6O4S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.30
• IUPAC Name: 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C(=O)CN4CCCCC4)C3)sc3c(N)ccc1c23
• InChI: InChI=1S/C37H42N6O4S/c1-22-19-25(47-24-10-4-2-5-11-24)12-13-26(22)37(40)27-14-15-28(38)33-30(27)31(32(39)35(37)45)34(48-33)36(46)41-23-9-8-18-43(20-23)29(44)21-42-16-6-3-7-17-42/h2,4-5,10-15,19,23,32H,3,6-9,16-18,20-21,38-40H2,1H3,(H,41,46)
• InChIKey: YRORROJUVYFVRT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 157.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138368) is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C(=O)CN4CCCCC4)C3)sc3c(N)ccc1c23.

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

The InChIKey is YRORROJUVYFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O4S/c1-22-19-25(47-24-10-4-2-5-11-24)12-13-26(22)37(40)27-14-15-28(38)33-30(27)31(32(39)35(37)45)34(48-33)36(46)41-23-9-8-18-43(20-23)29(44)21-42-16-6-3-7-17-42/h2,4-5,10-15,19,23,32H,3,6-9,16-18,20-21,38-40H2,1H3,(H,41,46).

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

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 666.85 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(2-piperidin-1-ylacetyl)piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175138368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).