7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane

C21H27N — CID 142422705

IUPAC7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane
SMILESCC.CC(C)(C)C1C2C=C(c3ccc4ccncc4c3)CC21
InChIInChI=1S/C19H21N.C2H6/c1-19(2,3)18-16-9-14(10-17(16)18)13-5-4-12-6-7-20-11-15(12)8-13;1-2/h4-9,11,16-18H,10H2,1-3H3;1-2H3
InChIKeyXQBWVSFSPAERET-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.96
Rot. Bonds1

About 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane

7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane (PubChem CID 142422705) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane.

Molecular Properties

Compound Name7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane
PubChem CID142422705
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane
SMILESCC.CC(C)(C)C1C2C=C(c3ccc4ccncc4c3)CC21
InChIInChI=1S/C19H21N.C2H6/c1-19(2,3)18-16-9-14(10-17(16)18)13-5-4-12-6-7-20-11-15(12)8-13;1-2/h4-9,11,16-18H,10H2,1-3H3;1-2H3
InChIKeyXQBWVSFSPAERET-UHFFFAOYSA-N
XLogP5.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile
CID 142421998
6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene
CID 153307030
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205
2-isoquinolin-7-ylphenol
CID 68897209
3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974588
6-naphthalen-2-ylisoquinoline
CID 59724414
7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline
CID 59845260
2-(5-isoquinolin-7-yl-4-methyl-2-pyridinyl)propan-2-ol
CID 141437267
7-(1-methylindazol-6-yl)isoquinoline
CID 166387565
4-isoquinolin-7-yl-N-methylpyridin-2-amine
CID 166371532
7-(4-anthracen-2-yl-6-isoquinolin-7-yl-2-pyridinyl)isoquinoline
CID 154599160
isoquinoline-7-carboxylic acid
CID 18468721

Frequently Asked Questions

What is the IUPAC name of 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane?
The IUPAC name of 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane (CID 142422705) is 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane.
What is the SMILES notation for 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane?
The canonical SMILES for 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane is CC.CC(C)(C)C1C2C=C(c3ccc4ccncc4c3)CC21.
What is the InChIKey of 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane?
The InChIKey is XQBWVSFSPAERET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.C2H6/c1-19(2,3)18-16-9-14(10-17(16)18)13-5-4-12-6-7-20-11-15(12)8-13;1-2/h4-9,11,16-18H,10H2,1-3H3;1-2H3.
What are the key properties of 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane?
7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane has a molecular weight of 293.45 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-tert-butyl-3-bicyclo[3.1.0]hex-2-enyl)isoquinoline;ethane is sourced from PubChem (CID 142422705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).