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

C27H18N2O4 — CID 11351010

IUPAC3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(C#Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O4/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/h1-9,11-12,14,26H,15-16H2,(H,28,31)
InChIKeyQTTGTNNZAWORTH-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.74
Rot. Bonds1

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

3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11351010) has the molecular formula C27H18N2O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11351010
Molecular FormulaC27H18N2O4
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(C#Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O4/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/h1-9,11-12,14,26H,15-16H2,(H,28,31)
InChIKeyQTTGTNNZAWORTH-UHFFFAOYSA-N
XLogP3.74
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11351010) is 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(C#Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is QTTGTNNZAWORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4/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/h1-9,11-12,14,26H,15-16H2,(H,28,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 434.45 g/mol, XLogP of 3.74, 1 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-(3-phenylprop-2-ynoyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11351010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).