(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C25H25N3O2 — CID 26476521

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C25H25N3O2/c1-17-12-21(13-22(15-26)25(29)27-16-24-8-5-11-30-24)18(2)28(17)23-10-9-19-6-3-4-7-20(19)14-23/h3-4,6-7,9-10,12-14,24H,5,8,11,16H2,1-2H3,(H,27,29)/b22-13+/t24-/m0/s1
InChIKeyWQVBTQSJFHKDKU-JGTYQCAFSA-N
MW399.49 g/mol
LogP4.45
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 26476521) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID26476521
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C25H25N3O2/c1-17-12-21(13-22(15-26)25(29)27-16-24-8-5-11-30-24)18(2)28(17)23-10-9-19-6-3-4-7-20(19)14-23/h3-4,6-7,9-10,12-14,24H,5,8,11,16H2,1-2H3,(H,27,29)/b22-13+/t24-/m0/s1
InChIKeyWQVBTQSJFHKDKU-JGTYQCAFSA-N
XLogP4.45
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]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

4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126213646
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5084689
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126210647
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4683629
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
(Z)-2-cyano-N-cyclopentyl-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enamide
CID 126199886
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 26476521) is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc2ccccc2c1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is WQVBTQSJFHKDKU-JGTYQCAFSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17-12-21(13-22(15-26)25(29)27-16-24-8-5-11-30-24)18(2)28(17)23-10-9-19-6-3-4-7-20(19)14-23/h3-4,6-7,9-10,12-14,24H,5,8,11,16H2,1-2H3,(H,27,29)/b22-13+/t24-/m0/s1.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 399.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 26476521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).