2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione

C22H18N2O5 — CID 22422591

IUPAC2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
SMILESCOc1cc(C(C)=O)c(N2C(=O)c3c(C)nc4ccccc4c3C2=O)cc1OC
InChIInChI=1S/C22H18N2O5/c1-11-19-20(13-7-5-6-8-15(13)23-11)22(27)24(21(19)26)16-10-18(29-4)17(28-3)9-14(16)12(2)25/h5-10H,1-4H3
InChIKeyLNSMUPBLPPYBAK-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.56
Rot. Bonds4

About 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione

2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione (PubChem CID 22422591) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
PubChem CID22422591
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
SMILESCOc1cc(C(C)=O)c(N2C(=O)c3c(C)nc4ccccc4c3C2=O)cc1OC
InChIInChI=1S/C22H18N2O5/c1-11-19-20(13-7-5-6-8-15(13)23-11)22(27)24(21(19)26)16-10-18(29-4)17(28-3)9-14(16)12(2)25/h5-10H,1-4H3
InChIKeyLNSMUPBLPPYBAK-UHFFFAOYSA-N
XLogP3.56
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione?
The IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione (CID 22422591) is 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione.
What is the SMILES notation for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione?
The canonical SMILES for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione is COc1cc(C(C)=O)c(N2C(=O)c3c(C)nc4ccccc4c3C2=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione?
The InChIKey is LNSMUPBLPPYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-11-19-20(13-7-5-6-8-15(13)23-11)22(27)24(21(19)26)16-10-18(29-4)17(28-3)9-14(16)12(2)25/h5-10H,1-4H3.
What are the key properties of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione?
2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione has a molecular weight of 390.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione is sourced from PubChem (CID 22422591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).