(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid

C22H25N3O4 — CID 44592585

IUPAC(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21N3.C4H4O4/c1-20-10-16-12-21(13-17(16)11-20)18-7-15(8-19-9-18)14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-9,16-17H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;
InChIKeyVVHACNPTYPROIF-OVGDKJIOSA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds4

About (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid

(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid (PubChem CID 44592585) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid
PubChem CID44592585
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21N3.C4H4O4/c1-20-10-16-12-21(13-17(16)11-20)18-7-15(8-19-9-18)14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-9,16-17H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;
InChIKeyVVHACNPTYPROIF-OVGDKJIOSA-N
XLogP2.46
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid?
The IUPAC name of (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid (CID 44592585) is (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid is CN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid?
The InChIKey is VVHACNPTYPROIF-OVGDKJIOSA-N. The full InChI is InChI=1S/C18H21N3.C4H4O4/c1-20-10-16-12-21(13-17(16)11-20)18-7-15(8-19-9-18)14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-9,16-17H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17+;.
What are the key properties of (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid?
(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid has a molecular weight of 395.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid is sourced from PubChem (CID 44592585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).