4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C29H30N6 — CID 138663877

IUPAC4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESC=C(c1cn2cc(-c3ccc(C#N)cc3)ncc2n1)N(C)CC(C)CN1CCc2ccccc2C1
InChIInChI=1S/C29H30N6/c1-21(17-34-13-12-24-6-4-5-7-26(24)18-34)16-33(3)22(2)27-19-35-20-28(31-15-29(35)32-27)25-10-8-23(14-30)9-11-25/h4-11,15,19-21H,2,12-13,16-18H2,1,3H3
InChIKeyZECAAVUSQGDXFN-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.86
Rot. Bonds7

About 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 138663877) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID138663877
Molecular FormulaC29H30N6
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESC=C(c1cn2cc(-c3ccc(C#N)cc3)ncc2n1)N(C)CC(C)CN1CCc2ccccc2C1
InChIInChI=1S/C29H30N6/c1-21(17-34-13-12-24-6-4-5-7-26(24)18-34)16-33(3)22(2)27-19-35-20-28(31-15-29(35)32-27)25-10-8-23(14-30)9-11-25/h4-11,15,19-21H,2,12-13,16-18H2,1,3H3
InChIKeyZECAAVUSQGDXFN-UHFFFAOYSA-N
XLogP4.86
TPSA60.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 138663877) is 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is C=C(c1cn2cc(-c3ccc(C#N)cc3)ncc2n1)N(C)CC(C)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is ZECAAVUSQGDXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6/c1-21(17-34-13-12-24-6-4-5-7-26(24)18-34)16-33(3)22(2)27-19-35-20-28(31-15-29(35)32-27)25-10-8-23(14-30)9-11-25/h4-11,15,19-21H,2,12-13,16-18H2,1,3H3.
What are the key properties of 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 462.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-methylamino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 138663877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).