2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C18H21N3O2 — CID 67453116

IUPAC2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCc1cccc(C=CC2C3C(=O)N(C)C(=O)C3C3CCCN23)n1
InChIInChI=1S/C18H21N3O2/c1-11-5-3-6-12(19-11)8-9-14-16-15(13-7-4-10-21(13)14)17(22)20(2)18(16)23/h3,5-6,8-9,13-16H,4,7,10H2,1-2H3
InChIKeyUCJYGOQKPYVFBN-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.48
Rot. Bonds2

About 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 67453116) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID67453116
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCc1cccc(C=CC2C3C(=O)N(C)C(=O)C3C3CCCN23)n1
InChIInChI=1S/C18H21N3O2/c1-11-5-3-6-12(19-11)8-9-14-16-15(13-7-4-10-21(13)14)17(22)20(2)18(16)23/h3,5-6,8-9,13-16H,4,7,10H2,1-2H3
InChIKeyUCJYGOQKPYVFBN-UHFFFAOYSA-N
XLogP1.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 67453116) is 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is Cc1cccc(C=CC2C3C(=O)N(C)C(=O)C3C3CCCN23)n1.
What is the InChIKey of 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is UCJYGOQKPYVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-5-3-6-12(19-11)8-9-14-16-15(13-7-4-10-21(13)14)17(22)20(2)18(16)23/h3,5-6,8-9,13-16H,4,7,10H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 67453116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).