(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H21N2O4- — CID 163146425

IUPAC(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1N([O-])O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C26H21N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,31H/q-1/t19-,20-,23-,24+/m0/s1
InChIKeyBKBKMCKZJMTGEJ-NVXDSCFRSA-N
MW425.46 g/mol
LogP4.62
Rot. Bonds4

About (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 163146425) has the molecular formula C26H21N2O4- and a molecular weight of 425.46 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID163146425
Molecular FormulaC26H21N2O4-
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1N([O-])O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C26H21N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,31H/q-1/t19-,20-,23-,24+/m0/s1
InChIKeyBKBKMCKZJMTGEJ-NVXDSCFRSA-N
XLogP4.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163182769
2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
CID 163146420
(3aR,4S,7R,7aR)-2-(2-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892286
(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6550139
(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163150619
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
(15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 163182983
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(15S,19S)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138157
(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163121576

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 163146425) is (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1N([O-])O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BKBKMCKZJMTGEJ-NVXDSCFRSA-N. The full InChI is InChI=1S/C26H21N2O4/c29-25-23-19(17-9-3-1-4-10-17)15-16-20(18-11-5-2-6-12-18)24(23)26(30)27(25)21-13-7-8-14-22(21)28(31)32/h1-16,19-20,23-24,31H/q-1/t19-,20-,23-,24+/m0/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 425.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 163146425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).