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

C28H22ClN5O4 — CID 90922818

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

4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90922818) has the molecular formula C28H22ClN5O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 90922818
• Molecular Formula: C28H22ClN5O4
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: C[C@]12O[C@](CCn3nnc4ccc(Cl)cc43)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C28H22ClN5O4/c1-27-22(35)13-28(38-27,10-11-33-21-12-16(29)7-8-19(21)31-32-33)24-23(27)25(36)34(26(24)37)20-9-6-15(14-30)17-4-2-3-5-18(17)20/h2-9,12,22,35-37H,10-11,13H2,1H3/t22-,27-,28+/m0/s1
• InChIKey: QOEYBRANGGQTIH-QLCOJLISSA-N
• XLogP: 4.61
• TPSA: 129.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90922818) is 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12O[C@](CCn3nnc4ccc(Cl)cc43)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

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

The InChIKey is QOEYBRANGGQTIH-QLCOJLISSA-N. The full InChI is InChI=1S/C28H22ClN5O4/c1-27-22(35)13-28(38-27,10-11-33-21-12-16(29)7-8-19(21)31-32-33)24-23(27)25(36)34(26(24)37)20-9-6-15(14-30)17-4-2-3-5-18(17)20/h2-9,12,22,35-37H,10-11,13H2,1H3/t22-,27-,28+/m0/s1.

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

4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 527.97 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90922818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).