5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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

C33H36N6O4S — CID 175147065

About 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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 175147065) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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: 175147065
• Molecular Formula: C33H36N6O4S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.25
• IUPAC Name: 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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: CNCC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C33H36N6O4S/c1-18-15-21(43-20-8-4-3-5-9-20)10-11-22(18)33(36)23-12-13-24(34)29-26(23)27(28(35)31(33)41)30(44-29)32(42)38-19-7-6-14-39(17-19)25(40)16-37-2/h3-5,8-13,15,19,28,37H,6-7,14,16-17,34-36H2,1-2H3,(H,38,42)
• InChIKey: RWTANGHTIQBJTF-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 165.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
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-N-[1-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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 175147065) is 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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 CNCC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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 RWTANGHTIQBJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-18-15-21(43-20-8-4-3-5-9-20)10-11-22(18)33(36)23-12-13-24(34)29-26(23)27(28(35)31(33)41)30(44-29)32(42)38-19-7-6-14-39(17-19)25(40)16-37-2/h3-5,8-13,15,19,28,37H,6-7,14,16-17,34-36H2,1-2H3,(H,38,42).

What are the key properties of 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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-[2-(methylamino)acetyl]piperidin-3-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 612.76 g/mol, XLogP of 3.31, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-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 175147065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).