(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid

C25H30N4O3S — CID 44592634

IUPAC(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
SMILESCCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22N4.C7H8O3S/c1-2-21-10-15-12-22(13-16(15)11-21)18-9-8-17(19-20-18)14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15-16H,2,10-13H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;
InChIKeyUEDZYDRVYUUPIE-FAESNJTISA-N
MW466.61 g/mol
LogP3.77
Rot. Bonds4

About (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid

(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid (PubChem CID 44592634) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
PubChem CID44592634
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
SMILESCCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22N4.C7H8O3S/c1-2-21-10-15-12-22(13-16(15)11-21)18-9-8-17(19-20-18)14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15-16H,2,10-13H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;
InChIKeyUEDZYDRVYUUPIE-FAESNJTISA-N
XLogP3.77
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The IUPAC name of (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid (CID 44592634) is (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The canonical SMILES for (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid is CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The InChIKey is UEDZYDRVYUUPIE-FAESNJTISA-N. The full InChI is InChI=1S/C18H22N4.C7H8O3S/c1-2-21-10-15-12-22(13-16(15)11-21)18-9-8-17(19-20-18)14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15-16H,2,10-13H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;.
What are the key properties of (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid has a molecular weight of 466.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 44592634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).