3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C24H28N4O — CID 658245

IUPAC3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C24H28N4O/c1-17(2)24(29)28-14-12-27(13-15-28)23-21(16-25)19-10-6-7-11-20(19)22(26-23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3
InChIKeyZEBRMTVTXWFYBM-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.80
Rot. Bonds3

About 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 658245) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID658245
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C24H28N4O/c1-17(2)24(29)28-14-12-27(13-15-28)23-21(16-25)19-10-6-7-11-20(19)22(26-23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3
InChIKeyZEBRMTVTXWFYBM-UHFFFAOYSA-N
XLogP3.80
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 658245) is 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1.
What is the InChIKey of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is ZEBRMTVTXWFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17(2)24(29)28-14-12-27(13-15-28)23-21(16-25)19-10-6-7-11-20(19)22(26-23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 658245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).