1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione

C27H22N2O4 — CID 110559045

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N2O4/c30-26-24(20-8-2-1-3-9-20)25(28-14-6-10-19-7-4-5-11-21(19)28)27(31)29(26)16-18-12-13-22-23(15-18)33-17-32-22/h1-5,7-9,11-13,15H,6,10,14,16-17H2
InChIKeyKLVSVTOCKJNLLO-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.15
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110559045) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110559045
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N2O4/c30-26-24(20-8-2-1-3-9-20)25(28-14-6-10-19-7-4-5-11-21(19)28)27(31)29(26)16-18-12-13-22-23(15-18)33-17-32-22/h1-5,7-9,11-13,15H,6,10,14,16-17H2
InChIKeyKLVSVTOCKJNLLO-UHFFFAOYSA-N
XLogP4.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578197
1-benzyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546487
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543392
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110572220
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
3-(4-chlorophenyl)-4-(2,3-dihydroindol-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569294
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560853
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110556672
1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594318

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110559045) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCCc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is KLVSVTOCKJNLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26-24(20-8-2-1-3-9-20)25(28-14-6-10-19-7-4-5-11-21(19)28)27(31)29(26)16-18-12-13-22-23(15-18)33-17-32-22/h1-5,7-9,11-13,15H,6,10,14,16-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 438.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).