4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C32H30N2O5 — CID 91531048

About 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91531048) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91531048
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: C[C@]12O[C@](CCOc3cccc4c3CCCC4)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C32H30N2O5/c1-31-26(35)17-32(39-31,15-16-38-25-12-6-8-19-7-2-3-10-22(19)25)28-27(31)29(36)34(30(28)37)24-14-13-20(18-33)21-9-4-5-11-23(21)24/h4-6,8-9,11-14,26,35-37H,2-3,7,10,15-17H2,1H3/t26?,31-,32+/m0/s1
• InChIKey: OHNKELUVMWVVGV-CNRBWZLCSA-N
• XLogP: 5.47
• TPSA: 107.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91531048) is 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12O[C@](CCOc3cccc4c3CCCC4)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

What is the InChIKey of 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is OHNKELUVMWVVGV-CNRBWZLCSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-31-26(35)17-32(39-31,15-16-38-25-12-6-8-19-7-2-3-10-22(19)25)28-27(31)29(36)34(30(28)37)24-14-13-20(18-33)21-9-4-5-11-23(21)24/h4-6,8-9,11-14,26,35-37H,2-3,7,10,15-17H2,1H3/t26?,31-,32+/m0/s1.

What are the key properties of 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 522.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).