[(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

C24H26N4O3 — CID 7629376

IUPAC[(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
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)n1CC(C)C
InChIInChI=1S/C24H26N4O3/c1-15(2)14-28-16(3)11-20(17(28)4)12-21(13-25)24(29)30-18(5)22-26-27-23(31-22)19-9-7-6-8-10-19/h6-12,15,18H,14H2,1-5H3/b21-12+/t18-/m1/s1
InChIKeyDYENNXMMCMTBDB-AGKWGAAGSA-N
MW418.50 g/mol
LogP5.02
Rot. Bonds7

About [(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

[(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 (PubChem CID 7629376) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7629376
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[(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
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)n1CC(C)C
InChIInChI=1S/C24H26N4O3/c1-15(2)14-28-16(3)11-20(17(28)4)12-21(13-25)24(29)30-18(5)22-26-27-23(31-22)19-9-7-6-8-10-19/h6-12,15,18H,14H2,1-5H3/b21-12+/t18-/m1/s1
InChIKeyDYENNXMMCMTBDB-AGKWGAAGSA-N
XLogP5.02
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55391916
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16589219
(2-amino-2-oxo-1-phenylethyl) (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600736
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7705679
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16572970
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538775
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538695
[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
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538803
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)n1CC(C)C.
What is the InChIKey of [(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?
The InChIKey is DYENNXMMCMTBDB-AGKWGAAGSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15(2)14-28-16(3)11-20(17(28)4)12-21(13-25)24(29)30-18(5)22-26-27-23(31-22)19-9-7-6-8-10-19/h6-12,15,18H,14H2,1-5H3/b21-12+/t18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7629376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).