2-[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

C30H26N4O5 — CID 22283804

About 2-[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

2-[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 (PubChem CID 22283804) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[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.

Molecular Properties

• Compound Name: 2-[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
• PubChem CID: 22283804
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[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
• SMILES: Cn1nc(OCCC23CC(O)C(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)c2ccccc21
• InChI: InChI=1S/C30H26N4O5/c1-29-23(35)15-30(39-29,13-14-38-26-19-9-5-6-10-21(19)33(2)32-26)25-24(29)27(36)34(28(25)37)22-12-11-17-7-3-4-8-18(17)20(22)16-31/h3-12,23-25,35H,13-15H2,1-2H3
• InChIKey: XUSSTKYDNCKIOK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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?

The IUPAC name of 2-[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 22283804) is 2-[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.

What is the SMILES notation for 2-[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?

The canonical SMILES for 2-[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 is Cn1nc(OCCC23CC(O)C(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)c2ccccc21.

What is the InChIKey of 2-[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?

The InChIKey is XUSSTKYDNCKIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-29-23(35)15-30(39-29,13-14-38-26-19-9-5-6-10-21(19)33(2)32-26)25-24(29)27(36)34(28(25)37)22-12-11-17-7-3-4-8-18(17)20(22)16-31/h3-12,23-25,35H,13-15H2,1-2H3.

What are the key properties of 2-[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?

2-[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 has a molecular weight of 522.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 is sourced from PubChem (CID 22283804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).