7-(6-cyclobutyloxy-2-methyl-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

C28H36N6O4S — CID 156600659

About 7-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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 156600659) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 7-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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: 156600659
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: 7-(6-cyclobutyloxy-2-methyl-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(c3ccc(OC4CCC4)nc3C)C3CCNC(S1)C23
• InChI: InChI=1S/C28H36N6O4S/c1-3-21(35)31-17-9-4-5-10-18(17)32-26(36)25-24-23-20(13-14-29-27(23)39-25)34(28(37)33-24)19-11-12-22(30-15(19)2)38-16-7-6-8-16/h3,11-12,16-18,20,23,27,29H,1,4-10,13-14H2,2H3,(H,31,35)(H,32,36)(H,33,37)/t17-,18+,20?,23?,27?/m0/s1
• InChIKey: MZTXAIITMGPSCP-SUKFPROESA-N
• XLogP: 2.84
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	2.84
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-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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 156600659) is 7-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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(c3ccc(OC4CCC4)nc3C)C3CCNC(S1)C23.

What is the InChIKey of 7-(6-cyclobutyloxy-2-methyl-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 MZTXAIITMGPSCP-SUKFPROESA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-3-21(35)31-17-9-4-5-10-18(17)32-26(36)25-24-23-20(13-14-29-27(23)39-25)34(28(37)33-24)19-11-12-22(30-15(19)2)38-16-7-6-8-16/h3,11-12,16-18,20,23,27,29H,1,4-10,13-14H2,2H3,(H,31,35)(H,32,36)(H,33,37)/t17-,18+,20?,23?,27?/m0/s1.

What are the key properties of 7-(6-cyclobutyloxy-2-methyl-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-(6-cyclobutyloxy-2-methyl-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 552.70 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-cyclobutyloxy-2-methyl-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 156600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).