7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene

C22H28N2 — CID 88863609

IUPAC7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene
SMILESC1=NCC2CCC/C(=C\C3=CC4=C5C(CCCN5CCC4)C3)C2=C1
InChIInChI=1S/C22H28N2/c1-4-17(21-8-9-23-15-20(21)5-1)12-16-13-18-6-2-10-24-11-3-7-19(14-16)22(18)24/h8-9,12-13,19-20H,1-7,10-11,14-15H2/b17-12+
InChIKeyQKJYSRCECVYBLV-SFQUDFHCSA-N
MW320.48 g/mol
LogP4.81
Rot. Bonds1

About 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene

7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene (PubChem CID 88863609) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene.

Molecular Properties

Compound Name7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene
PubChem CID88863609
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene
SMILESC1=NCC2CCC/C(=C\C3=CC4=C5C(CCCN5CCC4)C3)C2=C1
InChIInChI=1S/C22H28N2/c1-4-17(21-8-9-23-15-20(21)5-1)12-16-13-18-6-2-10-24-11-3-7-19(14-16)22(18)24/h8-9,12-13,19-20H,1-7,10-11,14-15H2/b17-12+
InChIKeyQKJYSRCECVYBLV-SFQUDFHCSA-N
XLogP4.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene?
The IUPAC name of 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene (CID 88863609) is 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene.
What is the SMILES notation for 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene?
The canonical SMILES for 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene is C1=NCC2CCC/C(=C\C3=CC4=C5C(CCCN5CCC4)C3)C2=C1.
What is the InChIKey of 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene?
The InChIKey is QKJYSRCECVYBLV-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H28N2/c1-4-17(21-8-9-23-15-20(21)5-1)12-16-13-18-6-2-10-24-11-3-7-19(14-16)22(18)24/h8-9,12-13,19-20H,1-7,10-11,14-15H2/b17-12+.
What are the key properties of 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene?
7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene has a molecular weight of 320.48 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-6,7,8,8a-tetrahydro-1H-isoquinolin-5-ylidenemethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6-diene is sourced from PubChem (CID 88863609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).