N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C13H10N4O3 — CID 106403235

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCc2ncon2)n1)OCO3
InChIInChI=1S/C13H10N4O3/c1-2-14-13(15-5-12-16-6-20-17-12)9-4-11-10(3-8(1)9)18-7-19-11/h1-4,6H,5,7H2,(H,14,15)
InChIKeyJKALZEVBXXUBFC-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.96
Rot. Bonds3

About N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106403235) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106403235
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCc2ncon2)n1)OCO3
InChIInChI=1S/C13H10N4O3/c1-2-14-13(15-5-12-16-6-20-17-12)9-4-11-10(3-8(1)9)18-7-19-11/h1-4,6H,5,7H2,(H,14,15)
InChIKeyJKALZEVBXXUBFC-UHFFFAOYSA-N
XLogP1.96
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537827
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537761
N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543389
N-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106403235) is N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is c1cc2cc3c(cc2c(NCc2ncon2)n1)OCO3.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is JKALZEVBXXUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-2-14-13(15-5-12-16-6-20-17-12)9-4-11-10(3-8(1)9)18-7-19-11/h1-4,6H,5,7H2,(H,14,15).
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 270.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106403235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).