7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C36H38N6O4S — CID 134606954

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134606954) has the molecular formula C36H38N6O4S and a molecular weight of 650.81 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 134606954
• Molecular Formula: C36H38N6O4S
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.27
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CN4CCCCC4)C3)sc3nccc1c23
• InChI: InChI=1S/C36H38N6O4S/c1-24-22-27(46-26-11-4-2-5-12-26)14-15-28(24)42-29-16-17-37-35-31(29)32(39-36(42)45)33(47-35)34(44)38-25-10-8-21-41(23-25)30(43)13-9-20-40-18-6-3-7-19-40/h2,4-5,9,11-17,22,25H,3,6-8,10,18-21,23H2,1H3,(H,38,44)(H,39,45)/b13-9+
• InChIKey: ZQHSITRPEZOQCS-UKTHLTGXSA-N
• XLogP: 6.84
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134606954) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CN4CCCCC4)C3)sc3nccc1c23.

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

The InChIKey is ZQHSITRPEZOQCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C36H38N6O4S/c1-24-22-27(46-26-11-4-2-5-12-26)14-15-28(24)42-29-16-17-37-35-31(29)32(39-36(42)45)33(47-35)34(44)38-25-10-8-21-41(23-25)30(43)13-9-20-40-18-6-3-7-19-40/h2,4-5,9,11-17,22,25H,3,6-8,10,18-21,23H2,1H3,(H,38,44)(H,39,45)/b13-9+.

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

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 650.81 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 134606954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).