1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C24H26N4O4 — CID 59306542

IUPAC1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN(C)c1ccc(C2=C3C(=O)N(CO)C(c4ccc(N(C)C)cc4)=C3C(=O)N2CO)cc1
InChIInChI=1S/C24H26N4O4/c1-25(2)17-9-5-15(6-10-17)21-19-20(24(32)27(21)13-29)22(28(14-30)23(19)31)16-7-11-18(12-8-16)26(3)4/h5-12,29-30H,13-14H2,1-4H3
InChIKeyPHDJZFRTAJQXRQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.52
Rot. Bonds6

About 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59306542) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59306542
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN(C)c1ccc(C2=C3C(=O)N(CO)C(c4ccc(N(C)C)cc4)=C3C(=O)N2CO)cc1
InChIInChI=1S/C24H26N4O4/c1-25(2)17-9-5-15(6-10-17)21-19-20(24(32)27(21)13-29)22(28(14-30)23(19)31)16-7-11-18(12-8-16)26(3)4/h5-12,29-30H,13-14H2,1-4H3
InChIKeyPHDJZFRTAJQXRQ-UHFFFAOYSA-N
XLogP1.52
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 59306542) is 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CN(C)c1ccc(C2=C3C(=O)N(CO)C(c4ccc(N(C)C)cc4)=C3C(=O)N2CO)cc1.
What is the InChIKey of 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is PHDJZFRTAJQXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-25(2)17-9-5-15(6-10-17)21-19-20(24(32)27(21)13-29)22(28(14-30)23(19)31)16-7-11-18(12-8-16)26(3)4/h5-12,29-30H,13-14H2,1-4H3.
What are the key properties of 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 434.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59306542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).