N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N7O4S — CID 134606858

About N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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 134606858) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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: 134606858
• Molecular Formula: C28H27N7O4S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ncc(Oc3ccccc3)nc2C)C1
• InChI: InChI=1S/C28H27N7O4S/c1-3-21(36)34-13-7-8-17(15-34)32-26(37)24-23-22-19(11-12-29-27(22)40-24)35(28(38)33-23)25-16(2)31-20(14-30-25)39-18-9-5-4-6-10-18/h3-6,9-12,14,17,21,36H,1,7-8,13,15H2,2H3,(H,32,37)(H,33,38)/t17-,21?/m1/s1
• InChIKey: MMCXWMYHTGHPDL-OQHSHRKDSA-N
• XLogP: 4.57
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134606858) is N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ncc(Oc3ccccc3)nc2C)C1.

What is the InChIKey of N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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 MMCXWMYHTGHPDL-OQHSHRKDSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-3-21(36)34-13-7-8-17(15-34)32-26(37)24-23-22-19(11-12-29-27(22)40-24)35(28(38)33-23)25-16(2)31-20(14-30-25)39-18-9-5-4-6-10-18/h3-6,9-12,14,17,21,36H,1,7-8,13,15H2,2H3,(H,32,37)(H,33,38)/t17-,21?/m1/s1.

What are the key properties of N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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 557.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-7-(3-methyl-5-phenoxypyrazin-2-yl)-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 134606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).