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

C16H13N3O2 — CID 106537357

IUPACN-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1ccc(CNc2nccc3cc4c(cc23)OCO4)nc1
InChIInChI=1S/C16H13N3O2/c1-2-5-17-12(3-1)9-19-16-13-8-15-14(20-10-21-15)7-11(13)4-6-18-16/h1-8H,9-10H2,(H,18,19)
InChIKeyGQTIJCSWLYMALV-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.97
Rot. Bonds3

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

N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106537357) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106537357
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC NameN-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1ccc(CNc2nccc3cc4c(cc23)OCO4)nc1
InChIInChI=1S/C16H13N3O2/c1-2-5-17-12(3-1)9-19-16-13-8-15-14(20-10-21-15)7-11(13)4-6-18-16/h1-8H,9-10H2,(H,18,19)
InChIKeyGQTIJCSWLYMALV-UHFFFAOYSA-N
XLogP2.97
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
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-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
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'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542769

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106537357) is N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is c1ccc(CNc2nccc3cc4c(cc23)OCO4)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is GQTIJCSWLYMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-5-17-12(3-1)9-19-16-13-8-15-14(20-10-21-15)7-11(13)4-6-18-16/h1-8H,9-10H2,(H,18,19).
What are the key properties of N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 279.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106537357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).