3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C27H20N4O3 — CID 11293808

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C27H20N4O3/c32-27-20-3-1-2-4-22(20)29-25-21(27)14-31(19-8-6-18(7-9-19)30-12-11-28-15-30)26(25)17-5-10-23-24(13-17)34-16-33-23/h1-13,15,26H,14,16H2,(H,29,32)
InChIKeyYFLMNOXPPJOBCJ-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.55
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11293808) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11293808
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C27H20N4O3/c32-27-20-3-1-2-4-22(20)29-25-21(27)14-31(19-8-6-18(7-9-19)30-12-11-28-15-30)26(25)17-5-10-23-24(13-17)34-16-33-23/h1-13,15,26H,14,16H2,(H,29,32)
InChIKeyYFLMNOXPPJOBCJ-UHFFFAOYSA-N
XLogP4.55
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11293808) is 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is YFLMNOXPPJOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c32-27-20-3-1-2-4-22(20)29-25-21(27)14-31(19-8-6-18(7-9-19)30-12-11-28-15-30)26(25)17-5-10-23-24(13-17)34-16-33-23/h1-13,15,26H,14,16H2,(H,29,32).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 448.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11293808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).