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

C31H25N3O4 — CID 90792679

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

4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90792679) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 90792679
• Molecular Formula: C31H25N3O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: CC12CCC(CCOc3cccc4cnccc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C31H25N3O4/c1-30-12-13-31(38-30,14-16-37-25-8-4-5-20-18-33-15-11-22(20)25)27-26(30)28(35)34(29(27)36)24-10-9-19(17-32)21-6-2-3-7-23(21)24/h2-11,15,18,35-36H,12-14,16H2,1H3
• InChIKey: WPEZLGYKJNSLOW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 100.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90792679) is 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(CCOc3cccc4cnccc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

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

The InChIKey is WPEZLGYKJNSLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-30-12-13-31(38-30,14-16-37-25-8-4-5-20-18-33-15-11-22(20)25)27-26(30)28(35)34(29(27)36)24-10-9-19(17-32)21-6-2-3-7-23(21)24/h2-11,15,18,35-36H,12-14,16H2,1H3.

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

4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 503.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-dihydroxy-4-(2-isoquinolin-5-yloxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90792679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).