1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C23H26N4O — CID 1318439

IUPAC1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C23H26N4O/c1-2-21(28)26-12-14-27(15-13-26)23-20(16-24)18-10-6-7-11-19(18)22(25-23)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyXFEARCQMKYYFAK-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.56
Rot. Bonds3

About 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 1318439) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID1318439
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C23H26N4O/c1-2-21(28)26-12-14-27(15-13-26)23-20(16-24)18-10-6-7-11-19(18)22(25-23)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyXFEARCQMKYYFAK-UHFFFAOYSA-N
XLogP3.56
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 1318439) is 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1.
What is the InChIKey of 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is XFEARCQMKYYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-2-21(28)26-12-14-27(15-13-26)23-20(16-24)18-10-6-7-11-19(18)22(25-23)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-15H2,1H3.
What are the key properties of 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 1318439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).