5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione

C22H17F3N2O5 — CID 89212632

IUPAC5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOCOc1c2c(c(OC)c3cccnc13)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H17F3N2O5/c1-30-11-32-19-16-15(18(31-2)14-4-3-9-26-17(14)19)20(28)27(21(16)29)10-12-5-7-13(8-6-12)22(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyKGRDNTMLMWRVKN-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.04
Rot. Bonds6

About 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione

5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 89212632) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID89212632
Molecular FormulaC22H17F3N2O5
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC Name5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOCOc1c2c(c(OC)c3cccnc13)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H17F3N2O5/c1-30-11-32-19-16-15(18(31-2)14-4-3-9-26-17(14)19)20(28)27(21(16)29)10-12-5-7-13(8-6-12)22(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyKGRDNTMLMWRVKN-UHFFFAOYSA-N
XLogP4.04
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione (CID 89212632) is 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione is COCOc1c2c(c(OC)c3cccnc13)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is KGRDNTMLMWRVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5/c1-30-11-32-19-16-15(18(31-2)14-4-3-9-26-17(14)19)20(28)27(21(16)29)10-12-5-7-13(8-6-12)22(23,24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione?
5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 446.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 89212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).