methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate

C21H19ClN2O4 — CID 11165451

IUPACmethyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2nc(Cl)c(C)cc2C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H19ClN2O4/c1-11-9-12-10-14-15(21(2,20(27)28-3)16(12)23-17(11)22)19(26)24(18(14)25)13-7-5-4-6-8-13/h4-9,14-15H,10H2,1-3H3/t14-,15+,21+/m1/s1
InChIKeyUFNZHWUZVQLUCK-WIEQDCTASA-N
MW398.85 g/mol
LogP2.84
Rot. Bonds2

About methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate

methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate (PubChem CID 11165451) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate
PubChem CID11165451
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2nc(Cl)c(C)cc2C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H19ClN2O4/c1-11-9-12-10-14-15(21(2,20(27)28-3)16(12)23-17(11)22)19(26)24(18(14)25)13-7-5-4-6-8-13/h4-9,14-15H,10H2,1-3H3/t14-,15+,21+/m1/s1
InChIKeyUFNZHWUZVQLUCK-WIEQDCTASA-N
XLogP2.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate with MolForge

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Related Compounds

(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10524893
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
methyl (3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 101441188
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346
methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402173
methyl (10R,11R,15S,16S)-12,14-dioxo-13-phenyl-16-[(E)-2-phenylethenyl]-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-10-carboxylate
CID 132539316
methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 122225285
methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139255988

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate?
The IUPAC name of methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate (CID 11165451) is methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate.
What is the SMILES notation for methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate?
The canonical SMILES for methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate is COC(=O)[C@]1(C)c2nc(Cl)c(C)cc2C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate?
The InChIKey is UFNZHWUZVQLUCK-WIEQDCTASA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-11-9-12-10-14-15(21(2,20(27)28-3)16(12)23-17(11)22)19(26)24(18(14)25)13-7-5-4-6-8-13/h4-9,14-15H,10H2,1-3H3/t14-,15+,21+/m1/s1.
What are the key properties of methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate?
methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aR,8aR,9S)-2-chloro-3,9-dimethyl-6,8-dioxo-7-phenyl-5a,8a-dihydro-5H-pyrrolo[3,4-g]quinoline-9-carboxylate is sourced from PubChem (CID 11165451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).