N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C15H14N2O2 — CID 106231129

IUPACN-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC#CC(CC)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H14N2O2/c1-3-11(4-2)17-15-12-8-14-13(18-9-19-14)7-10(12)5-6-16-15/h1,5-8,11H,4,9H2,2H3,(H,16,17)
InChIKeyOLJNJTTYEGRNLI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.79
Rot. Bonds3

About N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106231129) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106231129
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC NameN-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC#CC(CC)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H14N2O2/c1-3-11(4-2)17-15-12-8-14-13(18-9-19-14)7-10(12)5-6-16-15/h1,5-8,11H,4,9H2,2H3,(H,16,17)
InChIKeyOLJNJTTYEGRNLI-UHFFFAOYSA-N
XLogP2.79
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543100
N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538673
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-prop-2-ynylsulfanylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106430477
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106231129) is N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is C#CC(CC)Nc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is OLJNJTTYEGRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-11(4-2)17-15-12-8-14-13(18-9-19-14)7-10(12)5-6-16-15/h1,5-8,11H,4,9H2,2H3,(H,16,17).
What are the key properties of N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 254.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106231129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).