1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride

C26H25Cl2N5 — CID 23301389

IUPAC1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride
SMILESCl.Cl.c1c[nH]c(-c2ccc(-c3[nH]c(-c4ccc(-c5ncc[nH]5)cc4)c4c3CCCC4)cc2)n1
InChIInChI=1S/C26H23N5.2ClH/c1-2-4-22-21(3-1)23(17-5-9-19(10-6-17)25-27-13-14-28-25)31-24(22)18-7-11-20(12-8-18)26-29-15-16-30-26;;/h5-16,31H,1-4H2,(H,27,28)(H,29,30);2*1H
InChIKeyFGJCIACJUSFQDR-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.85
Rot. Bonds4

About 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride

1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride (PubChem CID 23301389) has the molecular formula C26H25Cl2N5 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride.

Molecular Properties

Compound Name1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride
PubChem CID23301389
Molecular FormulaC26H25Cl2N5
Molecular Weight478.43 g/mol
Exact Mass477.15
IUPAC Name1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride
SMILESCl.Cl.c1c[nH]c(-c2ccc(-c3[nH]c(-c4ccc(-c5ncc[nH]5)cc4)c4c3CCCC4)cc2)n1
InChIInChI=1S/C26H23N5.2ClH/c1-2-4-22-21(3-1)23(17-5-9-19(10-6-17)25-27-13-14-28-25)31-24(22)18-7-11-20(12-8-18)26-29-15-16-30-26;;/h5-16,31H,1-4H2,(H,27,28)(H,29,30);2*1H
InChIKeyFGJCIACJUSFQDR-UHFFFAOYSA-N
XLogP6.85
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride?
The IUPAC name of 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride (CID 23301389) is 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride.
What is the SMILES notation for 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride?
The canonical SMILES for 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride is Cl.Cl.c1c[nH]c(-c2ccc(-c3[nH]c(-c4ccc(-c5ncc[nH]5)cc4)c4c3CCCC4)cc2)n1.
What is the InChIKey of 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride?
The InChIKey is FGJCIACJUSFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5.2ClH/c1-2-4-22-21(3-1)23(17-5-9-19(10-6-17)25-27-13-14-28-25)31-24(22)18-7-11-20(12-8-18)26-29-15-16-30-26;;/h5-16,31H,1-4H2,(H,27,28)(H,29,30);2*1H.
What are the key properties of 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride?
1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride has a molecular weight of 478.43 g/mol, XLogP of 6.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride is sourced from PubChem (CID 23301389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).