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

C27H29N7O3S — CID 155921447

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

6-oxo-7-(6-phenylpyridazin-4-yl)-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 155921447) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-oxo-7-(6-phenylpyridazin-4-yl)-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: 6-oxo-7-(6-phenylpyridazin-4-yl)-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: 155921447
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 6-oxo-7-(6-phenylpyridazin-4-yl)-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(c4cnnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C27H29N7O3S/c1-2-21(35)33-12-6-9-17(15-33)30-25(36)24-23-22-20(10-11-28-26(22)38-24)34(27(37)31-23)18-13-19(32-29-14-18)16-7-4-3-5-8-16/h2-5,7-8,13-14,17,20,22,26,28H,1,6,9-12,15H2,(H,30,36)(H,31,37)/t17-,20?,22?,26?/m1/s1
• InChIKey: XHGOHUAWLZDHMB-LLFRVYHXSA-N
• XLogP: 2.23
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.23
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 6-oxo-7-(6-phenylpyridazin-4-yl)-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 6-oxo-7-(6-phenylpyridazin-4-yl)-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 155921447) is 6-oxo-7-(6-phenylpyridazin-4-yl)-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 6-oxo-7-(6-phenylpyridazin-4-yl)-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 6-oxo-7-(6-phenylpyridazin-4-yl)-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(c4cnnc(-c5ccccc5)c4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-7-(6-phenylpyridazin-4-yl)-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 XHGOHUAWLZDHMB-LLFRVYHXSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-2-21(35)33-12-6-9-17(15-33)30-25(36)24-23-22-20(10-11-28-26(22)38-24)34(27(37)31-23)18-13-19(32-29-14-18)16-7-4-3-5-8-16/h2-5,7-8,13-14,17,20,22,26,28H,1,6,9-12,15H2,(H,30,36)(H,31,37)/t17-,20?,22?,26?/m1/s1.

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

6-oxo-7-(6-phenylpyridazin-4-yl)-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 531.64 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(6-phenylpyridazin-4-yl)-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 155921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).