[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C37H29N3O7 — CID 3499538

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 3499538) has the molecular formula C37H29N3O7 and a molecular weight of 627.65 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 3499538
• Molecular Formula: C37H29N3O7
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.20
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C37H29N3O7/c1-18-6-7-21(14-30(18)40(45)46)31(41)17-47-37(44)28-16-29(38-34-19(2)4-3-5-25(28)34)20-8-10-22(11-9-20)39-35(42)32-23-12-13-24(27-15-26(23)27)33(32)36(39)43/h3-14,16,23-24,26-27,32-33H,15,17H2,1-2H3
• InChIKey: OHPVADCQFNSFLH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 3499538) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-].

What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is OHPVADCQFNSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O7/c1-18-6-7-21(14-30(18)40(45)46)31(41)17-47-37(44)28-16-29(38-34-19(2)4-3-5-25(28)34)20-8-10-22(11-9-20)39-35(42)32-23-12-13-24(27-15-26(23)27)33(32)36(39)43/h3-14,16,23-24,26-27,32-33H,15,17H2,1-2H3.

What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3499538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).