1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H30FN3O11 — CID 53232608

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22FN3O4.C6H8O7/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZIEWJJCZZIXVPU-UHFFFAOYSA-N
MW567.52 g/mol
LogP0.73
Rot. Bonds9

About 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 53232608) has the molecular formula C25H30FN3O11 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID53232608
Molecular FormulaC25H30FN3O11
Molecular Weight567.52 g/mol
Exact Mass567.19
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22FN3O4.C6H8O7/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZIEWJJCZZIXVPU-UHFFFAOYSA-N
XLogP0.73
TPSA215.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
CID 68657498
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 89381313
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
CID 143406793

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 53232608) is 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZIEWJJCZZIXVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4.C6H8O7/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 567.52 g/mol, XLogP of 0.73, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 53232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).