4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride

C28H32ClN5O2 — CID 70203415

IUPAC4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
SMILESCCCCC1CN(c2cccc(C)c2C)C(=O)C(=O)N1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl
InChIInChI=1S/C28H31N5O2.ClH/c1-4-5-8-23-17-32(25-9-6-7-19(2)20(25)3)27(34)28(35)33(23)26(24-16-30-18-31-24)14-21-10-12-22(15-29)13-11-21;/h6-7,9-13,16,18,23,26H,4-5,8,14,17H2,1-3H3,(H,30,31);1H/t23?,26-;/m0./s1
InChIKeyPQTVVFGMLXQTSB-CFZVQCPSSA-N
MW506.05 g/mol
LogP5.04
Rot. Bonds8

About 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride

4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride (PubChem CID 70203415) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
PubChem CID70203415
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
SMILESCCCCC1CN(c2cccc(C)c2C)C(=O)C(=O)N1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl
InChIInChI=1S/C28H31N5O2.ClH/c1-4-5-8-23-17-32(25-9-6-7-19(2)20(25)3)27(34)28(35)33(23)26(24-16-30-18-31-24)14-21-10-12-22(15-29)13-11-21;/h6-7,9-13,16,18,23,26H,4-5,8,14,17H2,1-3H3,(H,30,31);1H/t23?,26-;/m0./s1
InChIKeyPQTVVFGMLXQTSB-CFZVQCPSSA-N
XLogP5.04
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride (CID 70203415) is 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride is CCCCC1CN(c2cccc(C)c2C)C(=O)C(=O)N1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.
What is the InChIKey of 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The InChIKey is PQTVVFGMLXQTSB-CFZVQCPSSA-N. The full InChI is InChI=1S/C28H31N5O2.ClH/c1-4-5-8-23-17-32(25-9-6-7-19(2)20(25)3)27(34)28(35)33(23)26(24-16-30-18-31-24)14-21-10-12-22(15-29)13-11-21;/h6-7,9-13,16,18,23,26H,4-5,8,14,17H2,1-3H3,(H,30,31);1H/t23?,26-;/m0./s1.
What are the key properties of 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride has a molecular weight of 506.05 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[6-butyl-4-(2,3-dimethylphenyl)-2,3-dioxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70203415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).