7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline

C17H23NO2 — CID 141425529

IUPAC7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(CCOC1CCCCO1)C=C2
InChIInChI=1S/C17H23NO2/c1-14-5-6-15-7-8-18(13-16(15)12-14)9-11-20-17-4-2-3-10-19-17/h5-8,12,17H,2-4,9-11,13H2,1H3
InChIKeyNBDHJZGJUBGHRG-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.32
Rot. Bonds4

About 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline

7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline (PubChem CID 141425529) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline.

Molecular Properties

Compound Name7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline
PubChem CID141425529
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(CCOC1CCCCO1)C=C2
InChIInChI=1S/C17H23NO2/c1-14-5-6-15-7-8-18(13-16(15)12-14)9-11-20-17-4-2-3-10-19-17/h5-8,12,17H,2-4,9-11,13H2,1H3
InChIKeyNBDHJZGJUBGHRG-UHFFFAOYSA-N
XLogP3.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dibenzyl-2-(oxan-2-yloxy)ethanamine
CID 10805999
1-benzyl-2-[(tetrahydro-2H-pyran-2-yl)oxy]methyl-1,2,3,6-tetrahydropyridine
CID 20089933
7-Methyl-2-[2-(oxan-2-yloxy)ethyl]isoquinolin-1-one
CID 68672879
2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
CID 70405025
N-ethyl-N-[2-(oxan-2-yloxy)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 130217098
2,6-Dimethoxy-4-[[2-(4-methylphenyl)phenyl]methyl]morpholine
CID 173252559
2-(1,3-dioxolan-2-yl)-1-(naphthalen-2-ylmethyl)-2H-pyridine
CID 422392
1-[(2,5-dimethylphenyl)methyl]-2-(2-methyl-1,3-dioxolan-2-yl)-2H-pyridine
CID 433983
1-[(2,5-Dimethylphenyl)methyl]-2-(1,3-dioxolan-2-yl)piperidine
CID 56500402
9-[(2,5-Dimethylphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 81722659
9-[(3,4-Dimethylphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 81723184
4-{[4-(2,2-Diethoxyethyl)phenyl]methyl}morpholine
CID 145913009

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline?
The IUPAC name of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline (CID 141425529) is 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline.
What is the SMILES notation for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline?
The canonical SMILES for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline is Cc1ccc2c(c1)CN(CCOC1CCCCO1)C=C2.
What is the InChIKey of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline?
The InChIKey is NBDHJZGJUBGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-5-6-15-7-8-18(13-16(15)12-14)9-11-20-17-4-2-3-10-19-17/h5-8,12,17H,2-4,9-11,13H2,1H3.
What are the key properties of 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline?
7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline has a molecular weight of 273.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(oxan-2-yloxy)ethyl]-1H-isoquinoline is sourced from PubChem (CID 141425529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).