7-(3-methyl-5-phenoxy-2-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

About 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 155922868) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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	155922868
Molecular Formula	C29H32N6O4S
Molecular Weight	560.68 g/mol
Exact Mass	560.22
IUPAC Name	7-(3-methyl-5-phenoxy-2-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(c4ncc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChI	InChI=1S/C29H32N6O4S/c1-3-22(36)34-13-7-8-18(16-34)32-27(37)25-24-23-21(11-12-30-28(23)40-25)35(29(38)33-24)26-17(2)14-20(15-31-26)39-19-9-5-4-6-10-19/h3-6,9-10,14-15,18,21,23,28,30H,1,7-8,11-13,16H2,2H3,(H,32,37)(H,33,38)/t18-,21?,23?,28?/m1/s1
InChIKey	ULYSIFNJIYRCMW-WBTJPIBESA-N
XLogP	3.27
TPSA	115.90 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 155922868) is 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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(c4ncc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-(3-methyl-5-phenoxy-2-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 ULYSIFNJIYRCMW-WBTJPIBESA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-3-22(36)34-13-7-8-18(16-34)32-27(37)25-24-23-21(11-12-30-28(23)40-25)35(29(38)33-24)26-17(2)14-20(15-31-26)39-19-9-5-4-6-10-19/h3-6,9-10,14-15,18,21,23,28,30H,1,7-8,11-13,16H2,2H3,(H,32,37)(H,33,38)/t18-,21?,23?,28?/m1/s1.

What are the key properties of 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 560.68 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methyl-5-phenoxy-2-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 155922868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).