(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C25H30N4O3 — CID 42146993

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)ccc1N1CCCC1=O
InChIInChI=1S/C25H30N4O3/c1-16(2)15-29-17(3)11-19(18(29)4)12-20(14-26)25(31)27-21-8-9-22(23(13-21)32-5)28-10-6-7-24(28)30/h8-9,11-13,16H,6-7,10,15H2,1-5H3,(H,27,31)/b20-12+
InChIKeyLJUQLOWNMNZOCE-UDWIEESQSA-N
MW434.54 g/mol
LogP4.44
Rot. Bonds7

About (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 42146993) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID42146993
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)ccc1N1CCCC1=O
InChIInChI=1S/C25H30N4O3/c1-16(2)15-29-17(3)11-19(18(29)4)12-20(14-26)25(31)27-21-8-9-22(23(13-21)32-5)28-10-6-7-24(28)30/h8-9,11-13,16H,6-7,10,15H2,1-5H3,(H,27,31)/b20-12+
InChIKeyLJUQLOWNMNZOCE-UDWIEESQSA-N
XLogP4.44
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide 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

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884327
N-(3,4-dimethylphenyl)-N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679388
(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
N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-methoxyphenyl)oxamide
CID 30679370
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 42394415
3-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropanoic acid
CID 62232072
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylpentanamide
CID 119699423
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 55581212
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 32797255

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 42146993) is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is COc1cc(NC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)ccc1N1CCCC1=O.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is LJUQLOWNMNZOCE-UDWIEESQSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16(2)15-29-17(3)11-19(18(29)4)12-20(14-26)25(31)27-21-8-9-22(23(13-21)32-5)28-10-6-7-24(28)30/h8-9,11-13,16H,6-7,10,15H2,1-5H3,(H,27,31)/b20-12+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 42146993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).