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

C14H11N3O3 — CID 106539182

IUPACN-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCc2ccon2)n1)OCO3
InChIInChI=1S/C14H11N3O3/c1-3-15-14(16-7-10-2-4-20-17-10)11-6-13-12(5-9(1)11)18-8-19-13/h1-6H,7-8H2,(H,15,16)
InChIKeyAICCXWWMPGCDQQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.56
Rot. Bonds3

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

N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106539182) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106539182
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCc2ccon2)n1)OCO3
InChIInChI=1S/C14H11N3O3/c1-3-15-14(16-7-10-2-4-20-17-10)11-6-13-12(5-9(1)11)18-8-19-13/h1-6H,7-8H2,(H,15,16)
InChIKeyAICCXWWMPGCDQQ-UHFFFAOYSA-N
XLogP2.56
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932
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-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537827
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-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
3-fluoro-N-(1,2-oxazol-3-ylmethyl)pyrazin-2-amine
CID 164648138

Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106539182) is N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is c1cc2cc3c(cc2c(NCc2ccon2)n1)OCO3.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is AICCXWWMPGCDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-3-15-14(16-7-10-2-4-20-17-10)11-6-13-12(5-9(1)11)18-8-19-13/h1-6H,7-8H2,(H,15,16).
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 269.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106539182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).