2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid

C15H14N2O4 — CID 106536005

IUPAC2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid
SMILESO=C(O)CN(c1nccc2cc3c(cc12)OCO3)C1CC1
InChIInChI=1S/C15H14N2O4/c18-14(19)7-17(10-1-2-10)15-11-6-13-12(20-8-21-13)5-9(11)3-4-16-15/h3-6,10H,1-2,7-8H2,(H,18,19)
InChIKeyJQUVWSKFOILXQF-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.02
Rot. Bonds4

About 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid

2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid (PubChem CID 106536005) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid
PubChem CID106536005
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid
SMILESO=C(O)CN(c1nccc2cc3c(cc12)OCO3)C1CC1
InChIInChI=1S/C15H14N2O4/c18-14(19)7-17(10-1-2-10)15-11-6-13-12(20-8-21-13)5-9(11)3-4-16-15/h3-6,10H,1-2,7-8H2,(H,18,19)
InChIKeyJQUVWSKFOILXQF-UHFFFAOYSA-N
XLogP2.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-cyclopropyl-N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethane-1,2-diamine
CID 106543337
2-[cyclopropyl(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)amino]ethanol
CID 106541360
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
2-[cyclopropyl-(2-cyclopropylpyrimidin-4-yl)amino]acetic acid
CID 83841041
2-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(ethyl)amino]ethanol
CID 106541393
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
CID 106541427
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
CID 106536865

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid (CID 106536005) is 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid is O=C(O)CN(c1nccc2cc3c(cc12)OCO3)C1CC1.
What is the InChIKey of 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid?
The InChIKey is JQUVWSKFOILXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-14(19)7-17(10-1-2-10)15-11-6-13-12(20-8-21-13)5-9(11)3-4-16-15/h3-6,10H,1-2,7-8H2,(H,18,19).
What are the key properties of 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid?
2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid is sourced from PubChem (CID 106536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).