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

C29H33N7O4S — CID 156600907

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

7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600907) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600907
• Molecular Formula: C29H33N7O4S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.23
• IUPAC Name: 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(Oc4cccc(C)n4)cc3C)C3CCNC(S1)C23
• InChI: InChI=1S/C29H33N7O4S/c1-4-21(37)33-17-8-6-9-18(17)34-27(38)26-25-24-19(11-12-30-28(24)41-26)36(29(39)35-25)20-14-31-23(13-15(20)2)40-22-10-5-7-16(3)32-22/h4-5,7,10,13-14,17-19,24,28,30H,1,6,8-9,11-12H2,2-3H3,(H,33,37)(H,34,38)(H,35,39)/t17-,18+,19?,24?,28?/m0/s1
• InChIKey: BJGVRFMNTAVEJB-PMYWFORVSA-N
• XLogP: 3.02
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600907) is 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cnc(Oc4cccc(C)n4)cc3C)C3CCNC(S1)C23.

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

The InChIKey is BJGVRFMNTAVEJB-PMYWFORVSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-4-21(37)33-17-8-6-9-18(17)34-27(38)26-25-24-19(11-12-30-28(24)41-26)36(29(39)35-25)20-14-31-23(13-15(20)2)40-22-10-5-7-16(3)32-22/h4-5,7,10,13-14,17-19,24,28,30H,1,6,8-9,11-12H2,2-3H3,(H,33,37)(H,34,38)(H,35,39)/t17-,18+,19?,24?,28?/m0/s1.

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

7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 575.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-methyl-6-[(6-methyl-2-pyridinyl)oxy]-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).