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

C39H40N6O5S — CID 129220145

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

N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220145) has the molecular formula C39H40N6O5S and a molecular weight of 704.85 g/mol. Its IUPAC name is N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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: N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220145
• Molecular Formula: C39H40N6O5S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.28
• IUPAC Name: N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)N[C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C4CCOCC4)C3)sc3nccc1c23
• InChI: InChI=1S/C39H40N6O5S/c1-24-20-29(50-28-9-5-4-6-10-28)11-12-30(24)45-31-13-16-41-36-32(31)33(43-38(45)48)34(51-36)35(46)42-27-8-7-17-44(23-27)37(47)25(22-40)21-39(2,3)26-14-18-49-19-15-26/h4-6,9-13,16,20-21,26-27H,7-8,14-15,17-19,23H2,1-3H3,(H,42,46)(H,43,48)/b25-21+/t27-/m1/s1
• InChIKey: RVZCOJZUUYSXOK-JQOMMLKESA-N
• XLogP: 7.70
• TPSA: 136.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220145) is N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)N[C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C4CCOCC4)C3)sc3nccc1c23.

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

The InChIKey is RVZCOJZUUYSXOK-JQOMMLKESA-N. The full InChI is InChI=1S/C39H40N6O5S/c1-24-20-29(50-28-9-5-4-6-10-28)11-12-30(24)45-31-13-16-41-36-32(31)33(43-38(45)48)34(51-36)35(46)42-27-8-7-17-44(23-27)37(47)25(22-40)21-39(2,3)26-14-18-49-19-15-26/h4-6,9-13,16,20-21,26-27H,7-8,14-15,17-19,23H2,1-3H3,(H,42,46)(H,43,48)/b25-21+/t27-/m1/s1.

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

N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 704.85 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(E)-2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 129220145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).