4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile

C20H16N4O2 — CID 10617408

IUPAC4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2ccc(C#N)cc2)[C@H](C)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-13-19(25)24(18-9-5-16(12-22)6-10-18)14(2)20(26)23(13)17-7-3-15(11-21)4-8-17/h3-10,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyRKDZXXAOJSMDLQ-ZIAGYGMSSA-N
MW344.37 g/mol
LogP2.59
Rot. Bonds2

About 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile

4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile (PubChem CID 10617408) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
PubChem CID10617408
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2ccc(C#N)cc2)[C@H](C)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-13-19(25)24(18-9-5-16(12-22)6-10-18)14(2)20(26)23(13)17-7-3-15(11-21)4-8-17/h3-10,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyRKDZXXAOJSMDLQ-ZIAGYGMSSA-N
XLogP2.59
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile with MolForge

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Related Compounds

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4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile
CID 21454789
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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile (CID 10617408) is 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile is C[C@@H]1C(=O)N(c2ccc(C#N)cc2)[C@H](C)C(=O)N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile?
The InChIKey is RKDZXXAOJSMDLQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-13-19(25)24(18-9-5-16(12-22)6-10-18)14(2)20(26)23(13)17-7-3-15(11-21)4-8-17/h3-10,13-14H,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile?
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile has a molecular weight of 344.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 10617408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).