[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone

C24H32N4O — CID 171321538

IUPAC[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
SMILESCC=C(C)CN1CC2CN(C(=O)c3cncn3C)CC2(CCc2ccccc2)C1
InChIInChI=1S/C24H32N4O/c1-4-19(2)13-27-14-21-15-28(23(29)22-12-25-18-26(22)3)17-24(21,16-27)11-10-20-8-6-5-7-9-20/h4-9,12,18,21H,10-11,13-17H2,1-3H3
InChIKeyQZGYZIBYSOMFHH-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.39
Rot. Bonds6

About [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone

[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 171321538) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID171321538
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
SMILESCC=C(C)CN1CC2CN(C(=O)c3cncn3C)CC2(CCc2ccccc2)C1
InChIInChI=1S/C24H32N4O/c1-4-19(2)13-27-14-21-15-28(23(29)22-12-25-18-26(22)3)17-24(21,16-27)11-10-20-8-6-5-7-9-20/h4-9,12,18,21H,10-11,13-17H2,1-3H3
InChIKeyQZGYZIBYSOMFHH-UHFFFAOYSA-N
XLogP3.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
CID 137343800
[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 166615372
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 164690901
3-[2-[2-ethyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137334973
2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166623175
3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 166616853
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone (CID 171321538) is [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone is CC=C(C)CN1CC2CN(C(=O)c3cncn3C)CC2(CCc2ccccc2)C1.
What is the InChIKey of [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is QZGYZIBYSOMFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-4-19(2)13-27-14-21-15-28(23(29)22-12-25-18-26(22)3)17-24(21,16-27)11-10-20-8-6-5-7-9-20/h4-9,12,18,21H,10-11,13-17H2,1-3H3.
What are the key properties of [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone?
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 392.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 171321538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).