N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C16H18N2O3 — CID 106537856

IUPACN-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCCC2CCCO2)n1)OCO3
InChIInChI=1S/C16H18N2O3/c1-2-12(19-7-1)4-6-18-16-13-9-15-14(20-10-21-15)8-11(13)3-5-17-16/h3,5,8-9,12H,1-2,4,6-7,10H2,(H,17,18)
InChIKeyFFVKMMOLRAPLNU-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.94
Rot. Bonds4

About N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106537856) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106537856
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESc1cc2cc3c(cc2c(NCCC2CCCO2)n1)OCO3
InChIInChI=1S/C16H18N2O3/c1-2-12(19-7-1)4-6-18-16-13-9-15-14(20-10-21-15)8-11(13)3-5-17-16/h3,5,8-9,12H,1-2,4,6-7,10H2,(H,17,18)
InChIKeyFFVKMMOLRAPLNU-UHFFFAOYSA-N
XLogP2.94
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543389
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
7-fluoro-N-[[(2S)-oxolan-2-yl]methyl]isoquinolin-1-amine
CID 167795055
N-(2-prop-2-ynylsulfanylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106430477
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
3-amino-2-[2-(oxan-2-yl)ethylamino]pyridine-4-carbonitrile
CID 114135773
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106537856) is N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is c1cc2cc3c(cc2c(NCCC2CCCO2)n1)OCO3.
What is the InChIKey of N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is FFVKMMOLRAPLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-12(19-7-1)4-6-18-16-13-9-15-14(20-10-21-15)8-11(13)3-5-17-16/h3,5,8-9,12H,1-2,4,6-7,10H2,(H,17,18).
What are the key properties of N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 286.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106537856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).