5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C28H31FN6O4 — CID 5274869

IUPAC5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C(CN1C(C)CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C)=N\C(=O)c1ccncc1
InChIInChI=1S/C28H31FN6O4/c1-15(32-27(37)18-6-8-31-9-7-18)11-34-16(2)12-33(13-17(34)3)22-10-21-23(25(30)24(22)29)26(36)20(28(38)39)14-35(21)19-4-5-19/h6-10,14,16-17,19H,4-5,11-13,30H2,1-3H3,(H,38,39)/b32-15+
InChIKeyZIYZGBLZPPKYAO-VWJSQJICSA-N
MW534.59 g/mol
LogP3.35
Rot. Bonds6

About 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 5274869) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID5274869
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C(CN1C(C)CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C)=N\C(=O)c1ccncc1
InChIInChI=1S/C28H31FN6O4/c1-15(32-27(37)18-6-8-31-9-7-18)11-34-16(2)12-33(13-17(34)3)22-10-21-23(25(30)24(22)29)26(36)20(28(38)39)14-35(21)19-4-5-19/h6-10,14,16-17,19H,4-5,11-13,30H2,1-3H3,(H,38,39)/b32-15+
InChIKeyZIYZGBLZPPKYAO-VWJSQJICSA-N
XLogP3.35
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-amino-7-[(3R)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727003
5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10431215
5-amino-1-cyclopropyl-6-fluoro-7-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19105535
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187150
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636874

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 5274869) is 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is C/C(CN1C(C)CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C)=N\C(=O)c1ccncc1.
What is the InChIKey of 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZIYZGBLZPPKYAO-VWJSQJICSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-15(32-27(37)18-6-8-31-9-7-18)11-34-16(2)12-33(13-17(34)3)22-10-21-23(25(30)24(22)29)26(36)20(28(38)39)14-35(21)19-4-5-19/h6-10,14,16-17,19H,4-5,11-13,30H2,1-3H3,(H,38,39)/b32-15+.
What are the key properties of 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5274869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).