(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C24H21N3O5 — CID 126291211

IUPAC(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@](C6OCCO6)(O5)[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-14-2-4-15(5-3-14)25-26-16-6-8-17(9-7-16)27-21(28)19-18-10-11-24(32-18,20(19)22(27)29)23-30-12-13-31-23/h2-11,18-20,23H,12-13H2,1H3/b26-25+/t18-,19-,20-,24-/m1/s1
InChIKeyVHJBYPIKUGWDFU-BTCBQRIUSA-N
MW431.45 g/mol
LogP3.60
Rot. Bonds4

About (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126291211) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126291211
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@](C6OCCO6)(O5)[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-14-2-4-15(5-3-14)25-26-16-6-8-17(9-7-16)27-21(28)19-18-10-11-24(32-18,20(19)22(27)29)23-30-12-13-31-23/h2-11,18-20,23H,12-13H2,1H3/b26-25+/t18-,19-,20-,24-/m1/s1
InChIKeyVHJBYPIKUGWDFU-BTCBQRIUSA-N
XLogP3.60
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126283474
(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126301285
(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126286226
(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763406
7-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]-2-(4-methylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 3733257
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2858662
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126291211) is (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(/N=N/c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@](C6OCCO6)(O5)[C@H]4C3=O)cc2)cc1.
What is the InChIKey of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VHJBYPIKUGWDFU-BTCBQRIUSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-2-4-15(5-3-14)25-26-16-6-8-17(9-7-16)27-21(28)19-18-10-11-24(32-18,20(19)22(27)29)23-30-12-13-31-23/h2-11,18-20,23H,12-13H2,1H3/b26-25+/t18-,19-,20-,24-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 431.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126291211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).