4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride

C25H29BrCl2N4 — CID 18394393

IUPAC4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
SMILESCCCC[C@H]1c2cc(Br)ccc2CCN1[C@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C25H27BrN4.2ClH/c1-2-3-4-24-22-14-21(26)10-9-20(22)11-12-30(24)25(23-16-28-17-29-23)13-18-5-7-19(15-27)8-6-18;;/h5-10,14,16-17,24-25H,2-4,11-13H2,1H3,(H,28,29);2*1H/t24-,25+;;/m0../s1
InChIKeySPEJHTLNNAWWQR-PEAFHPNTSA-N
MW536.35 g/mol
LogP6.96
Rot. Bonds7

About 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride

4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride (PubChem CID 18394393) has the molecular formula C25H29BrCl2N4 and a molecular weight of 536.35 g/mol. Its IUPAC name is 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
PubChem CID18394393
Molecular FormulaC25H29BrCl2N4
Molecular Weight536.35 g/mol
Exact Mass534.10
IUPAC Name4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
SMILESCCCC[C@H]1c2cc(Br)ccc2CCN1[C@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C25H27BrN4.2ClH/c1-2-3-4-24-22-14-21(26)10-9-20(22)11-12-30(24)25(23-16-28-17-29-23)13-18-5-7-19(15-27)8-6-18;;/h5-10,14,16-17,24-25H,2-4,11-13H2,1H3,(H,28,29);2*1H/t24-,25+;;/m0../s1
InChIKeySPEJHTLNNAWWQR-PEAFHPNTSA-N
XLogP6.96
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride (CID 18394393) is 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride is CCCC[C@H]1c2cc(Br)ccc2CCN1[C@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl.
What is the InChIKey of 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The InChIKey is SPEJHTLNNAWWQR-PEAFHPNTSA-N. The full InChI is InChI=1S/C25H27BrN4.2ClH/c1-2-3-4-24-22-14-21(26)10-9-20(22)11-12-30(24)25(23-16-28-17-29-23)13-18-5-7-19(15-27)8-6-18;;/h5-10,14,16-17,24-25H,2-4,11-13H2,1H3,(H,28,29);2*1H/t24-,25+;;/m0../s1.
What are the key properties of 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride has a molecular weight of 536.35 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(1S)-7-bromo-1-butyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 18394393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).