7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C30H34N6O4S — CID 156600648

About 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600648) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600648
• Molecular Formula: C30H34N6O4S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(Oc4ccccc4)cc3C)C3CCNC(S1)C23
• InChI: InChI=1S/C30H34N6O4S/c1-3-23(37)33-19-11-7-8-12-20(19)34-28(38)27-26-25-21(13-14-31-29(25)41-27)36(30(39)35-26)22-16-32-24(15-17(22)2)40-18-9-5-4-6-10-18/h3-6,9-10,15-16,19-21,25,29,31H,1,7-8,11-14H2,2H3,(H,33,37)(H,34,38)(H,35,39)/t19-,20+,21?,25?,29?/m0/s1
• InChIKey: FUCDYJGNURQBMW-XNCWFERSSA-N
• XLogP: 3.70
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
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-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600648) is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(Oc4ccccc4)cc3C)C3CCNC(S1)C23.

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

The InChIKey is FUCDYJGNURQBMW-XNCWFERSSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-3-23(37)33-19-11-7-8-12-20(19)34-28(38)27-26-25-21(13-14-31-29(25)41-27)36(30(39)35-26)22-16-32-24(15-17(22)2)40-18-9-5-4-6-10-18/h3-6,9-10,15-16,19-21,25,29,31H,1,7-8,11-14H2,2H3,(H,33,37)(H,34,38)(H,35,39)/t19-,20+,21?,25?,29?/m0/s1.

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

7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).