2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide

C34H27ClN4O4S2 — CID 19247986

About 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide

2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (PubChem CID 19247986) has the molecular formula C34H27ClN4O4S2 and a molecular weight of 655.20 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 19247986
• Molecular Formula: C34H27ClN4O4S2
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.12
• IUPAC Name: 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
• SMILES: CN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C34H27ClN4O4S2/c1-37(2)22-14-10-20(11-15-22)27-28-29(32(42)39(31(28)41)23-16-12-21(35)13-17-23)44-33-30(27)45-34(43)38(33)18-26(40)36-25-9-5-7-19-6-3-4-8-24(19)25/h3-17,27-29H,18H2,1-2H3,(H,36,40)/t27-,28-,29+/m0/s1
• InChIKey: QUAYLARWYBMUKO-YTCPBCGMSA-N
• XLogP: 6.22
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide (CID 19247986) is 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is CN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cccc5ccccc45)c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is QUAYLARWYBMUKO-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H27ClN4O4S2/c1-37(2)22-14-10-20(11-15-22)27-28-29(32(42)39(31(28)41)23-16-12-21(35)13-17-23)44-33-30(27)45-34(43)38(33)18-26(40)36-25-9-5-7-19-6-3-4-8-24(19)25/h3-17,27-29H,18H2,1-2H3,(H,36,40)/t27-,28-,29+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide?

2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 655.20 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19247986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).