5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H33N5O3S — CID 175145967

About 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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 175145967) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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: 175145967
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CC4CCN3CC4)sc3c(N)ccc1c23
• InChI: InChI=1S/C32H33N5O3S/c1-17-15-20(40-19-5-3-2-4-6-19)7-8-21(17)32(35)22-9-10-23(33)28-25(22)26(27(34)30(32)38)29(41-28)31(39)36-24-16-18-11-13-37(24)14-12-18/h2-10,15,18,24,27H,11-14,16,33-35H2,1H3,(H,36,39)
• InChIKey: FIFJCELYVAZKSW-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 136.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	4.54
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-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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 175145967) is 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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 Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CC4CCN3CC4)sc3c(N)ccc1c23.

What is the InChIKey of 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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 FIFJCELYVAZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-17-15-20(40-19-5-3-2-4-6-19)7-8-21(17)32(35)22-9-10-23(33)28-25(22)26(27(34)30(32)38)29(41-28)31(39)36-24-16-18-11-13-37(24)14-12-18/h2-10,15,18,24,27H,11-14,16,33-35H2,1H3,(H,36,39).

What are the key properties of 5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-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-(1-azabicyclo[2.2.2]octan-2-yl)-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 567.72 g/mol, XLogP of 4.54, 5 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-(1-azabicyclo[2.2.2]octan-2-yl)-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 175145967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).