1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H32FN7O6 — CID 140910503

IUPAC1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cccc(C(=O)NCCCNCCCN=C(N)N)[n+]2[O-])c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C27H32FN7O6/c1-41-24-21(18(28)13-16-22(24)34(15-7-8-15)14-17(23(16)36)26(38)39)19-5-2-6-20(35(19)40)25(37)32-11-3-9-31-10-4-12-33-27(29)30/h2,5-6,13-15,31H,3-4,7-12H2,1H3,(H,32,37)(H,38,39)(H4,29,30,33)
InChIKeyGTEAPNIYULJUQP-UHFFFAOYSA-N
MW569.59 g/mol
LogP0.86
Rot. Bonds13

About 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 140910503) has the molecular formula C27H32FN7O6 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID140910503
Molecular FormulaC27H32FN7O6
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cccc(C(=O)NCCCNCCCN=C(N)N)[n+]2[O-])c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C27H32FN7O6/c1-41-24-21(18(28)13-16-22(24)34(15-7-8-15)14-17(23(16)36)26(38)39)19-5-2-6-20(35(19)40)25(37)32-11-3-9-31-10-4-12-33-27(29)30/h2,5-6,13-15,31H,3-4,7-12H2,1H3,(H,32,37)(H,38,39)(H4,29,30,33)
InChIKeyGTEAPNIYULJUQP-UHFFFAOYSA-N
XLogP0.86
TPSA201.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-[5-(hydroxyamino)-2-pyridinyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358631
1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 174359150
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311435
7-[(4E)-3-(aminomethyl)-4-methoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54583688
7-(1-carboxycyclohexyl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 19072269
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016180
7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67925413
7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 68990917

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 140910503) is 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cccc(C(=O)NCCCNCCCN=C(N)N)[n+]2[O-])c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GTEAPNIYULJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O6/c1-41-24-21(18(28)13-16-22(24)34(15-7-8-15)14-17(23(16)36)26(38)39)19-5-2-6-20(35(19)40)25(37)32-11-3-9-31-10-4-12-33-27(29)30/h2,5-6,13-15,31H,3-4,7-12H2,1H3,(H,32,37)(H,38,39)(H4,29,30,33).
What are the key properties of 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.59 g/mol, XLogP of 0.86, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[6-[3-[3-(diaminomethylideneamino)propylamino]propylcarbamoyl]-1-oxidopyridin-1-ium-2-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 140910503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).