7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C₂₆H₃₄N₆O₄S — CID 155921536

About 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921536) has the molecular formula C₂₆H₃₄N₆O₄S and a molecular weight of 526.66 g/mol. Its IUPAC name is 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155921536
• Molecular Formula: C₂₆H₃₄N₆O₄S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(OC(C)C)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C26H34N6O4S/c1-5-20(33)31-10-6-7-16(13-31)29-24(34)23-22-21-17(8-9-27-25(21)37-23)32(26(35)30-22)18-12-28-19(11-15(18)4)36-14(2)3/h5,11-12,14,16-17,21,25,27H,1,6-10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-,17?,21?,25?/m1/s1
• InChIKey: JGTRKKBESXIOGE-LHDJTJFYSA-N
• XLogP: 2.26
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
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-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921536) is 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4cnc(OC(C)C)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is JGTRKKBESXIOGE-LHDJTJFYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-5-20(33)31-10-6-7-16(13-31)29-24(34)23-22-21-17(8-9-27-25(21)37-23)32(26(35)30-22)18-12-28-19(11-15(18)4)36-14(2)3/h5,11-12,14,16-17,21,25,27H,1,6-10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-,17?,21?,25?/m1/s1.

What are the key properties of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155921536 — identifiers, structure, computed properties (public domain)

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