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

C30H28N2O4 — CID 91061311

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

4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91061311) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91061311
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: Cc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c(C)c1
• InChI: InChI=1S/C30H28N2O4/c1-18-8-11-24(19(2)16-18)35-15-14-30-13-12-29(3,36-30)25-26(30)28(34)32(27(25)33)23-10-9-20(17-31)21-6-4-5-7-22(21)23/h4-11,16,33-34H,12-15H2,1-3H3/t29-,30-/m0/s1
• InChIKey: HMLFGRRSVVNCAJ-KYJUHHDHSA-N
• XLogP: 6.23
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91061311) is 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c(C)c1.

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

The InChIKey is HMLFGRRSVVNCAJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-18-8-11-24(19(2)16-18)35-15-14-30-13-12-29(3,36-30)25-26(30)28(34)32(27(25)33)23-10-9-20(17-31)21-6-4-5-7-22(21)23/h4-11,16,33-34H,12-15H2,1-3H3/t29-,30-/m0/s1.

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

4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 480.56 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91061311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).