(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C20H19N3O2 — CID 102263399

IUPAC(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](/C=C/c1ccccc1)N[C@H]2c1ccccn1
InChIInChI=1S/C20H19N3O2/c1-23-19(24)16-14(11-10-13-7-3-2-4-8-13)22-18(17(16)20(23)25)15-9-5-6-12-21-15/h2-12,14,16-18,22H,1H3/b11-10+/t14-,16-,17-,18+/m1/s1
InChIKeyPKEYYASDNBPCBW-DZMOIHGTSA-N
MW333.39 g/mol
LogP2.04
Rot. Bonds3

About (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 102263399) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID102263399
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](/C=C/c1ccccc1)N[C@H]2c1ccccn1
InChIInChI=1S/C20H19N3O2/c1-23-19(24)16-14(11-10-13-7-3-2-4-8-13)22-18(17(16)20(23)25)15-9-5-6-12-21-15/h2-12,14,16-18,22H,1H3/b11-10+/t14-,16-,17-,18+/m1/s1
InChIKeyPKEYYASDNBPCBW-DZMOIHGTSA-N
XLogP2.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 102263399) is (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](/C=C/c1ccccc1)N[C@H]2c1ccccn1.
What is the InChIKey of (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is PKEYYASDNBPCBW-DZMOIHGTSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-23-19(24)16-14(11-10-13-7-3-2-4-8-13)22-18(17(16)20(23)25)15-9-5-6-12-21-15/h2-12,14,16-18,22H,1H3/b11-10+/t14-,16-,17-,18+/m1/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 333.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 102263399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).