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

C27H20N2O4 — CID 11212743

IUPAC3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H20N2O4/c30-24(13-10-17-6-2-1-3-7-17)29-15-20-25(28-21-9-5-4-8-19(21)27(20)31)26(29)18-11-12-22-23(14-18)33-16-32-22/h1-14,26H,15-16H2,(H,28,31)/b13-10+
InChIKeyXPIKKLVXXAZVGN-JLHYYAGUSA-N
MW436.47 g/mol
LogP4.40
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11212743) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11212743
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H20N2O4/c30-24(13-10-17-6-2-1-3-7-17)29-15-20-25(28-21-9-5-4-8-19(21)27(20)31)26(29)18-11-12-22-23(14-18)33-16-32-22/h1-14,26H,15-16H2,(H,28,31)/b13-10+
InChIKeyXPIKKLVXXAZVGN-JLHYYAGUSA-N
XLogP4.40
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
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CID 71452576
1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
CID 6325654
(R)-2-(3,4-dimethoxybenzyl)-4-(4-(1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 23627612
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9803328
(R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9954942
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11212743) is 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is XPIKKLVXXAZVGN-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H20N2O4/c30-24(13-10-17-6-2-1-3-7-17)29-15-20-25(28-21-9-5-4-8-19(21)27(20)31)26(29)18-11-12-22-23(14-18)33-16-32-22/h1-14,26H,15-16H2,(H,28,31)/b13-10+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 436.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).