4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C22H20N4O4 — CID 142129681

IUPAC4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILES[H]/N=N\[C@@]12C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C1C1(C)CCC2(CCO)O1
InChIInChI=1S/C22H20N4O4/c1-20-8-9-21(30-20,10-11-27)22(25-24)17(20)18(28)26(19(22)29)16-7-6-13(12-23)14-4-2-3-5-15(14)16/h2-7,17,24,27H,8-11H2,1H3/b25-24-/t17?,20?,21?,22-/m1/s1
InChIKeyPEEXBIHWSHEQHE-NQXYTMMNSA-N
MW404.43 g/mol
LogP2.67
Rot. Bonds4

About 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 142129681) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID142129681
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILES[H]/N=N\[C@@]12C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C1C1(C)CCC2(CCO)O1
InChIInChI=1S/C22H20N4O4/c1-20-8-9-21(30-20,10-11-27)22(25-24)17(20)18(28)26(19(22)29)16-7-6-13(12-23)14-4-2-3-5-15(14)16/h2-7,17,24,27H,8-11H2,1H3/b25-24-/t17?,20?,21?,22-/m1/s1
InChIKeyPEEXBIHWSHEQHE-NQXYTMMNSA-N
XLogP2.67
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917530
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395035
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
4-[7-(2-hydroxyethyl)-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395255
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 158620461
4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 163487065
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68906763
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395018
4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142266791
4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917478

Frequently Asked Questions

What is the IUPAC name of 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 142129681) is 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is [H]/N=N\[C@@]12C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C1C1(C)CCC2(CCO)O1.
What is the InChIKey of 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is PEEXBIHWSHEQHE-NQXYTMMNSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-20-8-9-21(30-20,10-11-27)22(25-24)17(20)18(28)26(19(22)29)16-7-6-13(12-23)14-4-2-3-5-15(14)16/h2-7,17,24,27H,8-11H2,1H3/b25-24-/t17?,20?,21?,22-/m1/s1.
What are the key properties of 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7aS)-7a-diazenyl-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 142129681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).