2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide

C28H23N3O5 — CID 90989916

About 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide

2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 90989916) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide
• PubChem CID: 90989916
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide
• SMILES: C[C@]12CCC(CC(=O)Nc3ccccc3O)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C28H23N3O5/c1-27-12-13-28(36-27,14-22(33)30-19-8-4-5-9-21(19)32)24-23(27)25(34)31(26(24)35)20-11-10-16(15-29)17-6-2-3-7-18(17)20/h2-11,32,34-35H,12-14H2,1H3,(H,30,33)/t27-,28?/m1/s1
• InChIKey: NEWSDADRHAKWAD-QXPUDEPPSA-N
• XLogP: 4.88
• TPSA: 127.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide (CID 90989916) is 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide is C[C@]12CCC(CC(=O)Nc3ccccc3O)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

What is the InChIKey of 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide?

The InChIKey is NEWSDADRHAKWAD-QXPUDEPPSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-27-12-13-28(36-27,14-22(33)30-19-8-4-5-9-21(19)32)24-23(27)25(34)31(26(24)35)20-11-10-16(15-29)17-6-2-3-7-18(17)20/h2-11,32,34-35H,12-14H2,1H3,(H,30,33)/t27-,28?/m1/s1.

What are the key properties of 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide?

2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 481.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 90989916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).