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

C29H32N6O4S — CID 156600870

About 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(prop-2-enoylamino)cyclopentyl]-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-[(1S,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600870) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(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-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600870
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(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]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4cnc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C29H32N6O4S/c1-3-22(36)32-17-9-10-18(14-17)33-27(37)26-25-24-20(11-12-30-28(24)40-26)35(29(38)34-25)21-15-31-23(13-16(21)2)39-19-7-5-4-6-8-19/h3-8,13,15,17-18,20,24,28,30H,1,9-12,14H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18+,20?,24?,28?/m1/s1
• InChIKey: ZKFUFHLHLSMHPK-NXURQRAYSA-N
• XLogP: 3.31
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.31
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-[(1S,3R)-3-(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-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600870) is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(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-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(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-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(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]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4cnc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.

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

The InChIKey is ZKFUFHLHLSMHPK-NXURQRAYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-3-22(36)32-17-9-10-18(14-17)33-27(37)26-25-24-20(11-12-30-28(24)40-26)35(29(38)34-25)21-15-31-23(13-16(21)2)39-19-7-5-4-6-8-19/h3-8,13,15,17-18,20,24,28,30H,1,9-12,14H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18+,20?,24?,28?/m1/s1.

What are the key properties of 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3R)-3-(prop-2-enoylamino)cyclopentyl]-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-[(1S,3R)-3-(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 560.68 g/mol, XLogP of 3.31, 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-[(1S,3R)-3-(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 156600870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).