2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C21H20N4O6 — CID 129107648

IUPAC2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOc1cc(C2=C3C(=O)N(N)C(c4ccc(OC)c(OC)c4)=C3C(=O)N2N)ccc1O
InChIInChI=1S/C21H20N4O6/c1-29-13-7-5-11(9-15(13)31-3)19-17-16(20(27)25(19)23)18(24(22)21(17)28)10-4-6-12(26)14(8-10)30-2/h4-9,26H,22-23H2,1-3H3
InChIKeyNMWBVYDVTLJMIM-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.97
Rot. Bonds5

About 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 129107648) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID129107648
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOc1cc(C2=C3C(=O)N(N)C(c4ccc(OC)c(OC)c4)=C3C(=O)N2N)ccc1O
InChIInChI=1S/C21H20N4O6/c1-29-13-7-5-11(9-15(13)31-3)19-17-16(20(27)25(19)23)18(24(22)21(17)28)10-4-6-12(26)14(8-10)30-2/h4-9,26H,22-23H2,1-3H3
InChIKeyNMWBVYDVTLJMIM-UHFFFAOYSA-N
XLogP0.97
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 129107648) is 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is COc1cc(C2=C3C(=O)N(N)C(c4ccc(OC)c(OC)c4)=C3C(=O)N2N)ccc1O.
What is the InChIKey of 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is NMWBVYDVTLJMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-29-13-7-5-11(9-15(13)31-3)19-17-16(20(27)25(19)23)18(24(22)21(17)28)10-4-6-12(26)14(8-10)30-2/h4-9,26H,22-23H2,1-3H3.
What are the key properties of 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 424.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-(3,4-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 129107648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).