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

C22H23N3O4 — CID 8700940

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H23N3O4/c1-14-8-16(15(2)25(14)12-19-4-3-7-27-19)9-17(11-23)22(26)24-18-5-6-20-21(10-18)29-13-28-20/h5-6,8-10,19H,3-4,7,12-13H2,1-2H3,(H,24,26)/b17-9+/t19-/m0/s1
InChIKeyHRMQDCXDPQXZMG-OJEAVSNDSA-N
MW393.44 g/mol
LogP3.56
Rot. Bonds5

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

(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide (PubChem CID 8700940) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
PubChem CID8700940
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H23N3O4/c1-14-8-16(15(2)25(14)12-19-4-3-7-27-19)9-17(11-23)22(26)24-18-5-6-20-21(10-18)29-13-28-20/h5-6,8-10,19H,3-4,7,12-13H2,1-2H3,(H,24,26)/b17-9+/t19-/m0/s1
InChIKeyHRMQDCXDPQXZMG-OJEAVSNDSA-N
XLogP3.56
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762695
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78773977
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 76857706
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 78778845
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide (CID 8700940) is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide?
The InChIKey is HRMQDCXDPQXZMG-OJEAVSNDSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-8-16(15(2)25(14)12-19-4-3-7-27-19)9-17(11-23)22(26)24-18-5-6-20-21(10-18)29-13-28-20/h5-6,8-10,19H,3-4,7,12-13H2,1-2H3,(H,24,26)/b17-9+/t19-/m0/s1.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide has a molecular weight of 393.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 8700940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).