3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide

C13H12N2O3 — CID 82578337

IUPAC3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
SMILESNC(=O)CCc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H12N2O3/c14-13(16)2-1-10-9-6-12-11(17-7-18-12)5-8(9)3-4-15-10/h3-6H,1-2,7H2,(H2,14,16)
InChIKeyLJLDMIYHGIYZSH-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds3

About 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide

3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide (PubChem CID 82578337) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide.

Molecular Properties

Compound Name3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
PubChem CID82578337
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
SMILESNC(=O)CCc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H12N2O3/c14-13(16)2-1-10-9-6-12-11(17-7-18-12)5-8(9)3-4-15-10/h3-6H,1-2,7H2,(H2,14,16)
InChIKeyLJLDMIYHGIYZSH-UHFFFAOYSA-N
XLogP1.38
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
CID 116995488
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid
CID 106536005
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
[1,3]dioxolo[4,5-g]isoquinolin-5-yl(pyridin-4-yl)methanone
CID 91665278
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
CID 106536865
[1,3]dioxolo[4,5-g]isoquinolin-5-yl(pyridin-3-yl)methanone
CID 91664934
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007

Frequently Asked Questions

What is the IUPAC name of 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide?
The IUPAC name of 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide (CID 82578337) is 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide.
What is the SMILES notation for 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide?
The canonical SMILES for 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide is NC(=O)CCc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide?
The InChIKey is LJLDMIYHGIYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-13(16)2-1-10-9-6-12-11(17-7-18-12)5-8(9)3-4-15-10/h3-6H,1-2,7H2,(H2,14,16).
What are the key properties of 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide?
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide has a molecular weight of 244.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide is sourced from PubChem (CID 82578337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).