benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

C26H20N2O5 — CID 11212836

IUPACbenzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O5/c29-25-18-8-4-5-9-20(18)27-23-19(25)13-28(26(30)31-14-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,29)
InChIKeyBSLYOZMGLNSOKO-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.50
Rot. Bonds3

About benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (PubChem CID 11212836) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
PubChem CID11212836
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Namebenzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O5/c29-25-18-8-4-5-9-20(18)27-23-19(25)13-28(26(30)31-14-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,29)
InChIKeyBSLYOZMGLNSOKO-UHFFFAOYSA-N
XLogP4.50
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate with MolForge

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Related Compounds

CID 353825
CID 353825
CID 6325654
CID 6325654
CID 9803328
CID 9803328
CID 9954942
CID 9954942
CID 11039211
CID 11039211
CID 11092703
CID 11092703
CID 11690271
CID 11690271
CID 10901503
CID 10901503
CID 44147575
CID 44147575
CID 22583924
CID 22583924
CID 11145600
CID 11145600
CID 11212743
CID 11212743

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (CID 11212836) is benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The canonical SMILES for benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is O=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The InChIKey is BSLYOZMGLNSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-25-18-8-4-5-9-20(18)27-23-19(25)13-28(26(30)31-14-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,29).
What are the key properties of benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is sourced from PubChem (CID 11212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).