5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

C21H22FN5O4 — CID 24754025

IUPAC5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H22FN5O4/c1-31-20-17(26-9-8-25-13-4-2-3-7-24-13)15(22)16(23)14-18(20)27(11-5-6-11)10-12(19(14)28)21(29)30/h2-4,7,10-11,26H,5-6,8-9,23H2,1H3,(H,24,25)(H,29,30)
InChIKeyWOULQABIVOVBAT-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.68
Rot. Bonds8

About 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 24754025) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID24754025
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H22FN5O4/c1-31-20-17(26-9-8-25-13-4-2-3-7-24-13)15(22)16(23)14-18(20)27(11-5-6-11)10-12(19(14)28)21(29)30/h2-4,7,10-11,26H,5-6,8-9,23H2,1H3,(H,24,25)(H,29,30)
InChIKeyWOULQABIVOVBAT-UHFFFAOYSA-N
XLogP2.68
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 24754025) is 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is WOULQABIVOVBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-31-20-17(26-9-8-25-13-4-2-3-7-24-13)15(22)16(23)14-18(20)27(11-5-6-11)10-12(19(14)28)21(29)30/h2-4,7,10-11,26H,5-6,8-9,23H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 24754025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).