(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

C27H19N3O4 — CID 136828066

IUPAC(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
SMILESCc1cccc(N2C(=O)[C@H]3C(C4=C(O)c5ccccc5C4=O)=N[C@H](c4ccccn4)[C@@H]3C2=O)c1
InChIInChI=1S/C27H19N3O4/c1-14-7-6-8-15(13-14)30-26(33)19-20(27(30)34)23(29-22(19)18-11-4-5-12-28-18)21-24(31)16-9-2-3-10-17(16)25(21)32/h2-13,19-20,22,31H,1H3/t19-,20-,22-/m1/s1
InChIKeyUFYPHXMFLJVSAC-KCZVDYSFSA-N
MW449.47 g/mol
LogP3.86
Rot. Bonds3

About (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

(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 (PubChem CID 136828066) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136828066
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name(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
SMILESCc1cccc(N2C(=O)[C@H]3C(C4=C(O)c5ccccc5C4=O)=N[C@H](c4ccccn4)[C@@H]3C2=O)c1
InChIInChI=1S/C27H19N3O4/c1-14-7-6-8-15(13-14)30-26(33)19-20(27(30)34)23(29-22(19)18-11-4-5-12-28-18)21-24(31)16-9-2-3-10-17(16)25(21)32/h2-13,19-20,22,31H,1H3/t19-,20-,22-/m1/s1
InChIKeyUFYPHXMFLJVSAC-KCZVDYSFSA-N
XLogP3.86
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
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'}

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Related Compounds

(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
(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
(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136847003
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436422
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
3-(4-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727727

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2C(=O)[C@H]3C(C4=C(O)c5ccccc5C4=O)=N[C@H](c4ccccn4)[C@@H]3C2=O)c1.
What is the InChIKey of (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?
The InChIKey is UFYPHXMFLJVSAC-KCZVDYSFSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-14-7-6-8-15(13-14)30-26(33)19-20(27(30)34)23(29-22(19)18-11-4-5-12-28-18)21-24(31)16-9-2-3-10-17(16)25(21)32/h2-13,19-20,22,31H,1H3/t19-,20-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.47 g/mol, XLogP of 3.86, 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-hydroxy-3-oxoinden-2-yl)-5-(3-methylphenyl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 136828066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).