(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

C22H14N2O6 — CID 11871067

IUPAC(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
SMILESO=C1c2ccccc2C(=O)C1C1=N[C@H](C(=O)O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
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/h1-9,13-15,17H,(H,29,30)/t13-,14-,17+/m1/s1
InChIKeyJDMKTAIMLPXPQR-CPUCHLNUSA-N
MW402.36 g/mol
LogP1.40
Rot. Bonds3

About (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

(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 (PubChem CID 11871067) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11871067
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name(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
SMILESO=C1c2ccccc2C(=O)C1C1=N[C@H](C(=O)O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
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/h1-9,13-15,17H,(H,29,30)/t13-,14-,17+/m1/s1
InChIKeyJDMKTAIMLPXPQR-CPUCHLNUSA-N
XLogP1.40
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
ethyl 3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 170913247
(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
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
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
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
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242
(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102151257
16-phenyl-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-15,17-dione
CID 102335192
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2ccccc2C(=O)C1C1=N[C@H](C(=O)O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JDMKTAIMLPXPQR-CPUCHLNUSA-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/h1-9,13-15,17H,(H,29,30)/t13-,14-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11871067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).