4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid

C18H19FN6O3 — CID 10572191

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
SMILESNCC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3n[nH]nc23)C1
InChIInChI=1S/C18H19FN6O3/c19-12-15-11(17(26)10(18(27)28)7-25(15)9-1-2-9)13-14(22-23-21-13)16(12)24-4-3-8(5-20)6-24/h7-9H,1-6,20H2,(H,27,28)(H,21,22,23)
InChIKeyIEPMFDKOHGKGGN-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.23
Rot. Bonds4

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid (PubChem CID 10572191) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
PubChem CID10572191
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
SMILESNCC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3n[nH]nc23)C1
InChIInChI=1S/C18H19FN6O3/c19-12-15-11(17(26)10(18(27)28)7-25(15)9-1-2-9)13-14(22-23-21-13)16(12)24-4-3-8(5-20)6-24/h7-9H,1-6,20H2,(H,27,28)(H,21,22,23)
InChIKeyIEPMFDKOHGKGGN-UHFFFAOYSA-N
XLogP1.23
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid (CID 10572191) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid is NCC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3n[nH]nc23)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The InChIKey is IEPMFDKOHGKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c19-12-15-11(17(26)10(18(27)28)7-25(15)9-1-2-9)13-14(22-23-21-13)16(12)24-4-3-8(5-20)6-24/h7-9H,1-6,20H2,(H,27,28)(H,21,22,23).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-6-cyclopropyl-5-fluoro-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 10572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).