4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H26N2O5 — CID 90823078

About 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90823078) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 90823078
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: Cc1cc(O)cc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c1
• InChI: InChI=1S/C29H26N2O5/c1-17-13-19(32)15-20(14-17)35-12-11-29-10-9-28(2,36-29)24-25(29)27(34)31(26(24)33)23-8-7-18(16-30)21-5-3-4-6-22(21)23/h3-8,13-15,32-34H,9-12H2,1-2H3/t28-,29-/m0/s1
• InChIKey: FUOHZINGPJDPSH-VMPREFPWSA-N
• XLogP: 5.63
• TPSA: 107.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90823078) is 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1cc(O)cc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c1.

What is the InChIKey of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is FUOHZINGPJDPSH-VMPREFPWSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17-13-19(32)15-20(14-17)35-12-11-29-10-9-28(2,36-29)24-25(29)27(34)31(26(24)33)23-8-7-18(16-30)21-5-3-4-6-22(21)23/h3-8,13-15,32-34H,9-12H2,1-2H3/t28-,29-/m0/s1.

What are the key properties of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90823078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).