tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene

C26H35N3O3 — CID 142572689

IUPACtert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene
SMILESC=C.C=C/C(=C\C)c1ccc(C2(C)N=C(C3CCCN3C(=O)OC(C)(C)C)NC2=O)cc1
InChIInChI=1S/C24H31N3O3.C2H4/c1-7-16(8-2)17-11-13-18(14-12-17)24(6)21(28)25-20(26-24)19-10-9-15-27(19)22(29)30-23(3,4)5;1-2/h7-8,11-14,19H,1,9-10,15H2,2-6H3,(H,25,26,28);1-2H2/b16-8+;
InChIKeyAUQWUQVUGWDWKZ-OHGISNTKSA-N
MW437.58 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene

tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene (PubChem CID 142572689) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene.

Molecular Properties

Compound Nametert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene
PubChem CID142572689
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nametert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene
SMILESC=C.C=C/C(=C\C)c1ccc(C2(C)N=C(C3CCCN3C(=O)OC(C)(C)C)NC2=O)cc1
InChIInChI=1S/C24H31N3O3.C2H4/c1-7-16(8-2)17-11-13-18(14-12-17)24(6)21(28)25-20(26-24)19-10-9-15-27(19)22(29)30-23(3,4)5;1-2/h7-8,11-14,19H,1,9-10,15H2,2-6H3,(H,25,26,28);1-2H2/b16-8+;
InChIKeyAUQWUQVUGWDWKZ-OHGISNTKSA-N
XLogP5.22
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene 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-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
ethane;4-methyl-4-[4-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
CID 142572617
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 157064053
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986201
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene?
The IUPAC name of tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene (CID 142572689) is tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene.
What is the SMILES notation for tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene?
The canonical SMILES for tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene is C=C.C=C/C(=C\C)c1ccc(C2(C)N=C(C3CCCN3C(=O)OC(C)(C)C)NC2=O)cc1.
What is the InChIKey of tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene?
The InChIKey is AUQWUQVUGWDWKZ-OHGISNTKSA-N. The full InChI is InChI=1S/C24H31N3O3.C2H4/c1-7-16(8-2)17-11-13-18(14-12-17)24(6)21(28)25-20(26-24)19-10-9-15-27(19)22(29)30-23(3,4)5;1-2/h7-8,11-14,19H,1,9-10,15H2,2-6H3,(H,25,26,28);1-2H2/b16-8+;.
What are the key properties of tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene?
tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene has a molecular weight of 437.58 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-methyl-5-oxo-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethene is sourced from PubChem (CID 142572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).