(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione

C19H18N2O3 — CID 122227387

IUPAC(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3CN(C)c4ccccc4[C@@H]3C2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-20-11-15-17(14-5-3-4-6-16(14)20)19(23)21(18(15)22)12-7-9-13(24-2)10-8-12/h3-10,15,17H,11H2,1-2H3/t15-,17+/m1/s1
InChIKeyJVDZXNIBSOHSPS-WBVHZDCISA-N
MW322.36 g/mol
LogP2.42
Rot. Bonds2

About (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione

(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione (PubChem CID 122227387) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione.

Molecular Properties

Compound Name(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
PubChem CID122227387
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3CN(C)c4ccccc4[C@@H]3C2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-20-11-15-17(14-5-3-4-6-16(14)20)19(23)21(18(15)22)12-7-9-13(24-2)10-8-12/h3-10,15,17H,11H2,1-2H3/t15-,17+/m1/s1
InChIKeyJVDZXNIBSOHSPS-WBVHZDCISA-N
XLogP2.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9bS)-2-(4-fluorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
CID 132577607
(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
CID 122227390
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98244848
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
1-(4-methoxyphenyl)-3,4-dihydroquinoxalin-2-one
CID 117006508

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The IUPAC name of (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione (CID 122227387) is (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione.
What is the SMILES notation for (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The canonical SMILES for (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione is COc1ccc(N2C(=O)[C@@H]3CN(C)c4ccccc4[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The InChIKey is JVDZXNIBSOHSPS-WBVHZDCISA-N. The full InChI is InChI=1S/C19H18N2O3/c1-20-11-15-17(14-5-3-4-6-16(14)20)19(23)21(18(15)22)12-7-9-13(24-2)10-8-12/h3-10,15,17H,11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione is sourced from PubChem (CID 122227387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).