(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H20N2O4 — CID 51579929

IUPAC(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C26H20N2O4/c29-25-23-21(17-8-3-1-4-9-17)14-15-22(18-10-5-2-6-11-18)24(23)26(30)27(25)19-12-7-13-20(16-19)28(31)32/h1-16,21-24H/t21-,22+,23-,24-/m1/s1
InChIKeyFBJWYSYZIRRIOH-UEQSERJNSA-N
MW424.46 g/mol
LogP4.84
Rot. Bonds4

About (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51579929) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51579929
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C26H20N2O4/c29-25-23-21(17-8-3-1-4-9-17)14-15-22(18-10-5-2-6-11-18)24(23)26(30)27(25)19-12-7-13-20(16-19)28(31)32/h1-16,21-24H/t21-,22+,23-,24-/m1/s1
InChIKeyFBJWYSYZIRRIOH-UEQSERJNSA-N
XLogP4.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3-nitrophenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124724162
4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3366478
5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(2R,6S,8R,12S)-4,10-bis(3-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 95241365
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525624

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51579929) is (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FBJWYSYZIRRIOH-UEQSERJNSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-25-23-21(17-8-3-1-4-9-17)14-15-22(18-10-5-2-6-11-18)24(23)26(30)27(25)19-12-7-13-20(16-19)28(31)32/h1-16,21-24H/t21-,22+,23-,24-/m1/s1.
What are the key properties of (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 424.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51579929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).