(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C24H28N4O2 — CID 86874660

IUPAC(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2c2ccccc2)c(C)n1CC(C)C
InChIInChI=1S/C24H28N4O2/c1-16(2)15-28-17(3)12-20(18(28)4)13-21(14-25)24(30)27-11-10-26-23(29)22(27)19-8-6-5-7-9-19/h5-9,12-13,16,22H,10-11,15H2,1-4H3,(H,26,29)/b21-13-
InChIKeyYAWZUECNDXWXHP-BKUYFWCQSA-N
MW404.51 g/mol
LogP3.37
Rot. Bonds5

About (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 86874660) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID86874660
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2c2ccccc2)c(C)n1CC(C)C
InChIInChI=1S/C24H28N4O2/c1-16(2)15-28-17(3)12-20(18(28)4)13-21(14-25)24(30)27-11-10-26-23(29)22(27)19-8-6-5-7-9-19/h5-9,12-13,16,22H,10-11,15H2,1-4H3,(H,26,29)/b21-13-
InChIKeyYAWZUECNDXWXHP-BKUYFWCQSA-N
XLogP3.37
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
CID 86840309
(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
CID 134058147
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(2-amino-2-oxo-1-phenylethyl) (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600736
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98819277
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7629376

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 86874660) is (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2c2ccccc2)c(C)n1CC(C)C.
What is the InChIKey of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is YAWZUECNDXWXHP-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(2)15-28-17(3)12-20(18(28)4)13-21(14-25)24(30)27-11-10-26-23(29)22(27)19-8-6-5-7-9-19/h5-9,12-13,16,22H,10-11,15H2,1-4H3,(H,26,29)/b21-13-.
What are the key properties of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 404.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(3-oxo-2-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 86874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).