4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C32H26N2O4 — CID 90846487

About 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90846487) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 90846487
• Molecular Formula: C32H26N2O4
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: C[C@]12CC[C@](CCOc3ccc4ccccc4c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C32H26N2O4/c1-31-14-15-32(38-31,16-17-37-23-12-10-20-6-2-3-7-21(20)18-23)28-27(31)29(35)34(30(28)36)26-13-11-22(19-33)24-8-4-5-9-25(24)26/h2-13,18,35-36H,14-17H2,1H3/t31-,32-/m1/s1
• InChIKey: IJCUTVQDKYJLKI-ROJLCIKYSA-N
• XLogP: 6.77
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90846487) is 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12CC[C@](CCOc3ccc4ccccc4c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

What is the InChIKey of 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is IJCUTVQDKYJLKI-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-31-14-15-32(38-31,16-17-37-23-12-10-20-6-2-3-7-21(20)18-23)28-27(31)29(35)34(30(28)36)26-13-11-22(19-33)24-8-4-5-9-25(24)26/h2-13,18,35-36H,14-17H2,1H3/t31-,32-/m1/s1.

What are the key properties of 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 502.57 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).