ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C24H29N3O8 — CID 57279865

About ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57279865) has the molecular formula C24H29N3O8 and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 57279865
• Molecular Formula: C24H29N3O8
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.20
• IUPAC Name: ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CC1C
• InChI: InChI=1S/C24H29N3O8/c1-6-35-24(29)26-15(2)11-19(18-12-21(32-3)22(33-4)13-20(18)26)25(23(28)34-5)14-16-7-9-17(10-8-16)27(30)31/h7-10,12-13,15,19H,6,11,14H2,1-5H3
• InChIKey: PMYXZRVPGPMUGW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57279865) is ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CC1C.

What is the InChIKey of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is PMYXZRVPGPMUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8/c1-6-35-24(29)26-15(2)11-19(18-12-21(32-3)22(33-4)13-20(18)26)25(23(28)34-5)14-16-7-9-17(10-8-16)27(30)31/h7-10,12-13,15,19H,6,11,14H2,1-5H3.

What are the key properties of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57279865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).