2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C25H33N3 — CID 138377652

IUPAC2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC/C=C/CN1CC2CN(Cc3cccc(C)n3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C25H33N3/c1-3-4-15-27-16-23-17-28(18-24-12-8-9-21(2)26-24)20-25(23,19-27)14-13-22-10-6-5-7-11-22/h3-12,23H,13-20H2,1-2H3/b4-3+
InChIKeyONWYWGUDKDVXKD-ONEGZZNKSA-N
MW375.56 g/mol
LogP4.33
Rot. Bonds7

About 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 138377652) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID138377652
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC/C=C/CN1CC2CN(Cc3cccc(C)n3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C25H33N3/c1-3-4-15-27-16-23-17-28(18-24-12-8-9-21(2)26-24)20-25(23,19-27)14-13-22-10-6-5-7-11-22/h3-12,23H,13-20H2,1-2H3/b4-3+
InChIKeyONWYWGUDKDVXKD-ONEGZZNKSA-N
XLogP4.33
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
CID 137338520
[1-[(6-methyl-2-pyridinyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 42095166
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
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
N-[(1R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl]furan-2-carboxamide
CID 118738955
2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 138387502
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
2-[(1-methylimidazol-2-yl)methyl]-3a-(2-phenylethyl)-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 138387383
(3R)-N-benzyl-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 51635983
[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
2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
CID 138385174
(4aR,7aR)-4-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131278

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 138377652) is 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is C/C=C/CN1CC2CN(Cc3cccc(C)n3)CC2(CCc2ccccc2)C1.
What is the InChIKey of 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ONWYWGUDKDVXKD-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H33N3/c1-3-4-15-27-16-23-17-28(18-24-12-8-9-21(2)26-24)20-25(23,19-27)14-13-22-10-6-5-7-11-22/h3-12,23H,13-20H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 375.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-5-[(6-methyl-2-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 138377652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).