1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline

C17H21N — CID 143155546

IUPAC1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline
SMILESCN1CCC2=CCCC=C2C1C1=CCC=CC=C1
InChIInChI=1S/C17H21N/c1-18-13-12-14-8-6-7-11-16(14)17(18)15-9-4-2-3-5-10-15/h2-4,8-11,17H,5-7,12-13H2,1H3
InChIKeyXCMAGIXXAJVZES-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.78
Rot. Bonds1

About 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline

1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline (PubChem CID 143155546) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline
PubChem CID143155546
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline
SMILESCN1CCC2=CCCC=C2C1C1=CCC=CC=C1
InChIInChI=1S/C17H21N/c1-18-13-12-14-8-6-7-11-16(14)17(18)15-9-4-2-3-5-10-15/h2-4,8-11,17H,5-7,12-13H2,1H3
InChIKeyXCMAGIXXAJVZES-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline (CID 143155546) is 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline is CN1CCC2=CCCC=C2C1C1=CCC=CC=C1.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline?
The InChIKey is XCMAGIXXAJVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-18-13-12-14-8-6-7-11-16(14)17(18)15-9-4-2-3-5-10-15/h2-4,8-11,17H,5-7,12-13H2,1H3.
What are the key properties of 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline?
1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline has a molecular weight of 239.36 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-yl-2-methyl-3,4,6,7-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 143155546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).