2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H24N6O4 — CID 91608170

About 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91608170) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91608170
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: Cc1cc(OCCC23CCC(C)(O2)c2c3c(O)n(-c3ccc4ccccc4c3C#N)c2O)n2ncnc2n1
• InChI: InChI=1S/C28H24N6O4/c1-16-13-21(34-26(32-16)30-15-31-34)37-12-11-28-10-9-27(2,38-28)22-23(28)25(36)33(24(22)35)20-8-7-17-5-3-4-6-18(17)19(20)14-29/h3-8,13,15,35-36H,9-12H2,1-2H3
• InChIKey: VYIGTSFENMGKTG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 130.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91608170) is 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1cc(OCCC23CCC(C)(O2)c2c3c(O)n(-c3ccc4ccccc4c3C#N)c2O)n2ncnc2n1.

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

The InChIKey is VYIGTSFENMGKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c1-16-13-21(34-26(32-16)30-15-31-34)37-12-11-28-10-9-27(2,38-28)22-23(28)25(36)33(24(22)35)20-8-7-17-5-3-4-6-18(17)19(20)14-29/h3-8,13,15,35-36H,9-12H2,1-2H3.

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

2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 508.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91608170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).