3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane

C20H25NO2 — CID 143741277

IUPAC3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane
SMILESCC.COc1cc2cc(C3=CCCC=C3)nc(C)c2cc1OC
InChIInChI=1S/C18H19NO2.C2H6/c1-12-15-11-18(21-3)17(20-2)10-14(15)9-16(19-12)13-7-5-4-6-8-13;1-2/h5,7-11H,4,6H2,1-3H3;1-2H3
InChIKeyWMAVRERTMBRJQO-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.32
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane

3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane (PubChem CID 143741277) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane
PubChem CID143741277
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane
SMILESCC.COc1cc2cc(C3=CCCC=C3)nc(C)c2cc1OC
InChIInChI=1S/C18H19NO2.C2H6/c1-12-15-11-18(21-3)17(20-2)10-14(15)9-16(19-12)13-7-5-4-6-8-13;1-2/h5,7-11H,4,6H2,1-3H3;1-2H3
InChIKeyWMAVRERTMBRJQO-UHFFFAOYSA-N
XLogP5.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane (CID 143741277) is 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane is CC.COc1cc2cc(C3=CCCC=C3)nc(C)c2cc1OC.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane?
The InChIKey is WMAVRERTMBRJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C2H6/c1-12-15-11-18(21-3)17(20-2)10-14(15)9-16(19-12)13-7-5-4-6-8-13;1-2/h5,7-11H,4,6H2,1-3H3;1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane?
3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane has a molecular weight of 311.43 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-6,7-dimethoxy-1-methylisoquinoline;ethane is sourced from PubChem (CID 143741277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).