9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol

C22H18BrN3O3 — CID 136596591

IUPAC9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol
SMILESNc1c2cccc(Br)c2nc2cn(C(Cc3ccccc3)C3=COCO3)c(O)c12
InChIInChI=1S/C22H18BrN3O3/c23-15-8-4-7-14-20(24)19-16(25-21(14)15)10-26(22(19)27)17(18-11-28-12-29-18)9-13-5-2-1-3-6-13/h1-8,10-11,17,27H,9,12,24H2
InChIKeyCBPXTMIZLBOLEI-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.87
Rot. Bonds4

About 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol

9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136596591) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

Compound Name9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol
PubChem CID136596591
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol
SMILESNc1c2cccc(Br)c2nc2cn(C(Cc3ccccc3)C3=COCO3)c(O)c12
InChIInChI=1S/C22H18BrN3O3/c23-15-8-4-7-14-20(24)19-16(25-21(14)15)10-26(22(19)27)17(18-11-28-12-29-18)9-13-5-2-1-3-6-13/h1-8,10-11,17,27H,9,12,24H2
InChIKeyCBPXTMIZLBOLEI-UHFFFAOYSA-N
XLogP4.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol?
The IUPAC name of 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol (CID 136596591) is 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol.
What is the SMILES notation for 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol?
The canonical SMILES for 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol is Nc1c2cccc(Br)c2nc2cn(C(Cc3ccccc3)C3=COCO3)c(O)c12.
What is the InChIKey of 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol?
The InChIKey is CBPXTMIZLBOLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c23-15-8-4-7-14-20(24)19-16(25-21(14)15)10-26(22(19)27)17(18-11-28-12-29-18)9-13-5-2-1-3-6-13/h1-8,10-11,17,27H,9,12,24H2.
What are the key properties of 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol?
9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 452.31 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136596591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).