6-heptan-4-yloxy-7,8-dimethylisoquinoline

C18H25NO — CID 143380562

IUPAC6-heptan-4-yloxy-7,8-dimethylisoquinoline
SMILESCCCC(CCC)Oc1cc2ccncc2c(C)c1C
InChIInChI=1S/C18H25NO/c1-5-7-16(8-6-2)20-18-11-15-9-10-19-12-17(15)13(3)14(18)4/h9-12,16H,5-8H2,1-4H3
InChIKeyBNGOVNYBJHUPNH-UHFFFAOYSA-N
MW271.40 g/mol
LogP5.20
Rot. Bonds6

About 6-heptan-4-yloxy-7,8-dimethylisoquinoline

6-heptan-4-yloxy-7,8-dimethylisoquinoline (PubChem CID 143380562) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 6-heptan-4-yloxy-7,8-dimethylisoquinoline.

Molecular Properties

Compound Name6-heptan-4-yloxy-7,8-dimethylisoquinoline
PubChem CID143380562
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name6-heptan-4-yloxy-7,8-dimethylisoquinoline
SMILESCCCC(CCC)Oc1cc2ccncc2c(C)c1C
InChIInChI=1S/C18H25NO/c1-5-7-16(8-6-2)20-18-11-15-9-10-19-12-17(15)13(3)14(18)4/h9-12,16H,5-8H2,1-4H3
InChIKeyBNGOVNYBJHUPNH-UHFFFAOYSA-N
XLogP5.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
ethyl 8-hydroxyisoquinoline-6-carboxylate
CID 137117771
8-ethyl-6-methylisoquinoline
CID 130267098
2,9-phenanthroline
CID 23271029
6-methyl-7-propan-2-yloxyisoquinoline
CID 169212807
ethyl 1-bromo-2,7-naphthyridine-3-carboxylate
CID 71748439
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
1-isoquinolin-8-yl-N-methylbutan-1-amine
CID 103136371
6,8-dimethylisoquinoline;ethane
CID 143881412
1-isoquinolin-8-yl-2-methylpentan-1-ol
CID 103139250
2-isoquinolin-8-yloxypropanoic acid
CID 82580347
2-ethoxy-1-isoquinolin-8-ylpentan-1-amine
CID 103143794

Frequently Asked Questions

What is the IUPAC name of 6-heptan-4-yloxy-7,8-dimethylisoquinoline?
The IUPAC name of 6-heptan-4-yloxy-7,8-dimethylisoquinoline (CID 143380562) is 6-heptan-4-yloxy-7,8-dimethylisoquinoline.
What is the SMILES notation for 6-heptan-4-yloxy-7,8-dimethylisoquinoline?
The canonical SMILES for 6-heptan-4-yloxy-7,8-dimethylisoquinoline is CCCC(CCC)Oc1cc2ccncc2c(C)c1C.
What is the InChIKey of 6-heptan-4-yloxy-7,8-dimethylisoquinoline?
The InChIKey is BNGOVNYBJHUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-5-7-16(8-6-2)20-18-11-15-9-10-19-12-17(15)13(3)14(18)4/h9-12,16H,5-8H2,1-4H3.
What are the key properties of 6-heptan-4-yloxy-7,8-dimethylisoquinoline?
6-heptan-4-yloxy-7,8-dimethylisoquinoline has a molecular weight of 271.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-4-yloxy-7,8-dimethylisoquinoline is sourced from PubChem (CID 143380562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).