(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid

C22H14N2O6 — CID 136756356

IUPAC(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21
InChIInChI=1S/C22H14N2O6/c25-18-11-8-4-5-9-12(11)19(26)15(18)16-13-14(17(23-16)22(29)30)21(28)24(20(13)27)10-6-2-1-3-7-10/h1-9,13-14,17,25H,(H,29,30)/t13-,14+,17+/m0/s1
InChIKeyOUOKVJSVEGTKTA-JJRVBVJISA-N
MW402.36 g/mol
LogP1.87
Rot. Bonds3

About (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid

(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid (PubChem CID 136756356) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
PubChem CID136756356
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
SMILESO=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21
InChIInChI=1S/C22H14N2O6/c25-18-11-8-4-5-9-12(11)19(26)15(18)16-13-14(17(23-16)22(29)30)21(28)24(20(13)27)10-6-2-1-3-7-10/h1-9,13-14,17,25H,(H,29,30)/t13-,14+,17+/m0/s1
InChIKeyOUOKVJSVEGTKTA-JJRVBVJISA-N
XLogP1.87
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid with MolForge

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 135466783
ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 136756361
(1S,3aR,6aR)-3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 11871067
(1R,3aS,6aS)-3-(1-hydroxy-3-oxoinden-2-yl)-5-(3-methylphenyl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136856837
(1S,3aR,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-5-(3-methylphenyl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136828066
(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 136668878
(1S,3aR,6aS)-3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 11863638
methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 102142543
(4R)-2-(1-hydroxy-3-oxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135958671
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone
CID 146369901

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The IUPAC name of (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid (CID 136756356) is (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The canonical SMILES for (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid is O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21.
What is the InChIKey of (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
The InChIKey is OUOKVJSVEGTKTA-JJRVBVJISA-N. The full InChI is InChI=1S/C22H14N2O6/c25-18-11-8-4-5-9-12(11)19(26)15(18)16-13-14(17(23-16)22(29)30)21(28)24(20(13)27)10-6-2-1-3-7-10/h1-9,13-14,17,25H,(H,29,30)/t13-,14+,17+/m0/s1.
What are the key properties of (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid?
(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid has a molecular weight of 402.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 136756356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).