4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline

C23H19N3 — CID 59435322

IUPAC4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline
SMILESC(=C1\CCCc2ccc(-c3cncc4ccccc34)cc21)\c1cnc[nH]1
InChIInChI=1S/C23H19N3/c1-2-7-21-19(4-1)12-24-14-23(21)18-9-8-16-5-3-6-17(22(16)11-18)10-20-13-25-15-26-20/h1-2,4,7-15H,3,5-6H2,(H,25,26)/b17-10+
InChIKeyGLAOZYUSXNGETC-LICLKQGHSA-N
MW337.43 g/mol
LogP5.50
Rot. Bonds2

About 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline

4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline (PubChem CID 59435322) has the molecular formula C23H19N3 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline.

Molecular Properties

Compound Name4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline
PubChem CID59435322
Molecular FormulaC23H19N3
Molecular Weight337.43 g/mol
Exact Mass337.16
IUPAC Name4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline
SMILESC(=C1\CCCc2ccc(-c3cncc4ccccc34)cc21)\c1cnc[nH]1
InChIInChI=1S/C23H19N3/c1-2-7-21-19(4-1)12-24-14-23(21)18-9-8-16-5-3-6-17(22(16)11-18)10-20-13-25-15-26-20/h1-2,4,7-15H,3,5-6H2,(H,25,26)/b17-10+
InChIKeyGLAOZYUSXNGETC-LICLKQGHSA-N
XLogP5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline?
The IUPAC name of 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline (CID 59435322) is 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline.
What is the SMILES notation for 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline?
The canonical SMILES for 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline is C(=C1\CCCc2ccc(-c3cncc4ccccc34)cc21)\c1cnc[nH]1.
What is the InChIKey of 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline?
The InChIKey is GLAOZYUSXNGETC-LICLKQGHSA-N. The full InChI is InChI=1S/C23H19N3/c1-2-7-21-19(4-1)12-24-14-23(21)18-9-8-16-5-3-6-17(22(16)11-18)10-20-13-25-15-26-20/h1-2,4,7-15H,3,5-6H2,(H,25,26)/b17-10+.
What are the key properties of 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline?
4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline has a molecular weight of 337.43 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalen-2-yl]isoquinoline is sourced from PubChem (CID 59435322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).