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

C18H15ClN2O2 — CID 122227390

IUPAC(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCN1C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2c2ccccc21
InChIInChI=1S/C18H15ClN2O2/c1-20-10-14-16(13-4-2-3-5-15(13)20)18(23)21(17(14)22)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1
InChIKeyVTWNHMHVZDENOK-ZBFHGGJFSA-N
MW326.78 g/mol
LogP3.06
Rot. Bonds1

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

(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione (PubChem CID 122227390) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione.

Molecular Properties

Compound Name(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
PubChem CID122227390
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCN1C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2c2ccccc21
InChIInChI=1S/C18H15ClN2O2/c1-20-10-14-16(13-4-2-3-5-15(13)20)18(23)21(17(14)22)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1
InChIKeyVTWNHMHVZDENOK-ZBFHGGJFSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The IUPAC name of (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione (CID 122227390) is (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione.
What is the SMILES notation for (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The canonical SMILES for (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione is CN1C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2c2ccccc21.
What is the InChIKey of (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
The InChIKey is VTWNHMHVZDENOK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-20-10-14-16(13-4-2-3-5-15(13)20)18(23)21(17(14)22)12-8-6-11(19)7-9-12/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione?
(3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione has a molecular weight of 326.78 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-(4-chlorophenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione is sourced from PubChem (CID 122227390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).