ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate

C30H35FN4O8 — CID 67712772

IUPACethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OCOCCOC)cc2)c2cc(N3CCC(NC(C)=O)C3)c(F)c(NC(C)=O)c2c1=O
InChIInChI=1S/C30H35FN4O8/c1-5-42-30(39)23-16-35(21-6-8-22(9-7-21)43-17-41-13-12-40-4)24-14-25(34-11-10-20(15-34)32-18(2)36)27(31)28(33-19(3)37)26(24)29(23)38/h6-9,14,16,20H,5,10-13,15,17H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyDBIJGIPDGGYEAH-UHFFFAOYSA-N
MW598.63 g/mol
LogP2.98
Rot. Bonds12

About ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate

ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate (PubChem CID 67712772) has the molecular formula C30H35FN4O8 and a molecular weight of 598.63 g/mol. Its IUPAC name is ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate
PubChem CID67712772
Molecular FormulaC30H35FN4O8
Molecular Weight598.63 g/mol
Exact Mass598.24
IUPAC Nameethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OCOCCOC)cc2)c2cc(N3CCC(NC(C)=O)C3)c(F)c(NC(C)=O)c2c1=O
InChIInChI=1S/C30H35FN4O8/c1-5-42-30(39)23-16-35(21-6-8-22(9-7-21)43-17-41-13-12-40-4)24-14-25(34-11-10-20(15-34)32-18(2)36)27(31)28(33-19(3)37)26(24)29(23)38/h6-9,14,16,20H,5,10-13,15,17H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyDBIJGIPDGGYEAH-UHFFFAOYSA-N
XLogP2.98
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate (CID 67712772) is ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(OCOCCOC)cc2)c2cc(N3CCC(NC(C)=O)C3)c(F)c(NC(C)=O)c2c1=O.
What is the InChIKey of ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is DBIJGIPDGGYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O8/c1-5-42-30(39)23-16-35(21-6-8-22(9-7-21)43-17-41-13-12-40-4)24-14-25(34-11-10-20(15-34)32-18(2)36)27(31)28(33-19(3)37)26(24)29(23)38/h6-9,14,16,20H,5,10-13,15,17H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate?
ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 598.63 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-[4-(2-methoxyethoxymethoxy)phenyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67712772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).