N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C31H35N5O5S — CID 155922864

About N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922864) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922864
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N1C[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C[C@@H](OC)C1
• InChI: InChI=1S/C31H35N5O5S/c1-4-25(37)35-16-19(15-22(17-35)40-3)33-29(38)28-27-26-24(12-13-32-30(26)42-28)36(31(39)34-27)23-11-10-21(14-18(23)2)41-20-8-6-5-7-9-20/h4-11,14,19,22,24,26,30,32H,1,12-13,15-17H2,2-3H3,(H,33,38)(H,34,39)/t19-,22-,24?,26?,30?/m1/s1
• InChIKey: TZZYGAFLHVSMJE-DFDGSRCZSA-N
• XLogP: 3.50
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
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 N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922864) is N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1C[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C[C@@H](OC)C1.

What is the InChIKey of N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is TZZYGAFLHVSMJE-DFDGSRCZSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-4-25(37)35-16-19(15-22(17-35)40-3)33-29(38)28-27-26-24(12-13-32-30(26)42-28)36(31(39)34-27)23-11-10-21(14-18(23)2)41-20-8-6-5-7-9-20/h4-11,14,19,22,24,26,30,32H,1,12-13,15-17H2,2-3H3,(H,33,38)(H,34,39)/t19-,22-,24?,26?,30?/m1/s1.

What are the key properties of N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).