1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline

C16H15N — CID 143478570

IUPAC1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1=C=C=CC=C1
InChIInChI=1S/C16H15N/c1-17-12-11-13-7-5-6-10-15(13)16(17)14-8-3-2-4-9-14/h2-3,5-8,10,16H,11-12H2,1H3
InChIKeyODMSBVGDWVCDFG-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.02
Rot. Bonds1

About 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline

1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 143478570) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID143478570
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1=C=C=CC=C1
InChIInChI=1S/C16H15N/c1-17-12-11-13-7-5-6-10-15(13)16(17)14-8-3-2-4-9-14/h2-3,5-8,10,16H,11-12H2,1H3
InChIKeyODMSBVGDWVCDFG-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline (CID 143478570) is 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1C1=C=C=CC=C1.
What is the InChIKey of 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ODMSBVGDWVCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N/c1-17-12-11-13-7-5-6-10-15(13)16(17)14-8-3-2-4-9-14/h2-3,5-8,10,16H,11-12H2,1H3.
What are the key properties of 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline?
1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 221.30 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143478570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).