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

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

6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922739) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922739
Molecular Formula	C26H27N7O4S
Molecular Weight	533.61 g/mol
Exact Mass	533.18
IUPAC Name	6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)nn4)C4CCNC(S2)C34)C1
InChI	InChI=1S/C26H27N7O4S/c1-2-20(34)32-13-11-15(14-32)28-24(35)23-22-21-17(10-12-27-25(21)38-23)33(26(36)29-22)18-8-9-19(31-30-18)37-16-6-4-3-5-7-16/h2-9,15,17,21,25,27H,1,10-14H2,(H,28,35)(H,29,36)/t15-,17?,21?,25?/m1/s1
InChIKey	UVKNNLJCWGKABM-IXVFFECXSA-N
XLogP	1.96
TPSA	128.79 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922739) is 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-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-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)nn4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is UVKNNLJCWGKABM-IXVFFECXSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-2-20(34)32-13-11-15(14-32)28-24(35)23-22-21-17(10-12-27-25(21)38-23)33(26(36)29-22)18-8-9-19(31-30-18)37-16-6-4-3-5-7-16/h2-9,15,17,21,25,27H,1,10-14H2,(H,28,35)(H,29,36)/t15-,17?,21?,25?/m1/s1.

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

6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(6-phenoxypyridazin-3-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).