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

C22H20N2O5 — CID 142104856

IUPAC4-[(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
SMILESCC12OC(CCO)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C22H20N2O5/c1-21-16(26)10-22(29-21,8-9-25)18-17(21)19(27)24(20(18)28)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,25-26H,8-10H2,1H3/t16-,17?,18+,21?,22?/m0/s1
InChIKeyFUMVRMIBLDLFHE-VUSHRUKWSA-N
MW392.41 g/mol
LogP1.49
Rot. Bonds3

About 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

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 (PubChem CID 142104856) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID142104856
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-[(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
SMILESCC12OC(CCO)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12
InChIInChI=1S/C22H20N2O5/c1-21-16(26)10-22(29-21,8-9-25)18-17(21)19(27)24(20(18)28)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,25-26H,8-10H2,1H3/t16-,17?,18+,21?,22?/m0/s1
InChIKeyFUMVRMIBLDLFHE-VUSHRUKWSA-N
XLogP1.49
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 173091858
4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 152941133
4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68902786
4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70917555
5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 23395116
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
5-[(3aS,5R,7aR)-7-[2-(1,2-benzoxazol-3-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 10239280
4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71020769
5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463713
5-[(3aS,4S,5S,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463714
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12OC(CCO)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)C12.
What is the InChIKey of 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?
The InChIKey is FUMVRMIBLDLFHE-VUSHRUKWSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-21-16(26)10-22(29-21,8-9-25)18-17(21)19(27)24(20(18)28)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,25-26H,8-10H2,1H3/t16-,17?,18+,21?,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142104856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).