1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H33N3O6 — CID 69053770

IUPAC1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(N3CCC([C@H](C)NC(=O)OC(C)(C)C)C3)c(OC)c21
InChIInChI=1S/C24H33N3O6/c1-7-26-13-17(22(29)30)20(28)16-8-9-18(21(32-6)19(16)26)27-11-10-15(12-27)14(2)25-23(31)33-24(3,4)5/h8-9,13-15H,7,10-12H2,1-6H3,(H,25,31)(H,29,30)/t14-,15?/m0/s1
InChIKeyFKBVBRNUNARJRE-MLCCFXAWSA-N
MW459.54 g/mol
LogP3.47
Rot. Bonds6

About 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69053770) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID69053770
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(N3CCC([C@H](C)NC(=O)OC(C)(C)C)C3)c(OC)c21
InChIInChI=1S/C24H33N3O6/c1-7-26-13-17(22(29)30)20(28)16-8-9-18(21(32-6)19(16)26)27-11-10-15(12-27)14(2)25-23(31)33-24(3,4)5/h8-9,13-15H,7,10-12H2,1-6H3,(H,25,31)(H,29,30)/t14-,15?/m0/s1
InChIKeyFKBVBRNUNARJRE-MLCCFXAWSA-N
XLogP3.47
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10027825
7-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69059595
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
1-cyclopropyl-8-ethyl-6-fluoro-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid
CID 118864560
1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
CID 86589541
6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 10550743
1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 91607578
7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11154060
2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid
CID 68698989
ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate
CID 118864736
ethyl 1-cyclopropyl-6-fluoro-7-[(3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate
CID 118864581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 69053770) is 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(N3CCC([C@H](C)NC(=O)OC(C)(C)C)C3)c(OC)c21.
What is the InChIKey of 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FKBVBRNUNARJRE-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-7-26-13-17(22(29)30)20(28)16-8-9-18(21(32-6)19(16)26)27-11-10-15(12-27)14(2)25-23(31)33-24(3,4)5/h8-9,13-15H,7,10-12H2,1-6H3,(H,25,31)(H,29,30)/t14-,15?/m0/s1.
What are the key properties of 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69053770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).