methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate

C30H26N2O6 — CID 91018438

About methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate

methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate (PubChem CID 91018438) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
• PubChem CID: 91018438
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
• SMILES: COC(=O)c1cccc(OCC[C@@]23CC[C@@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c1
• InChI: InChI=1S/C30H26N2O6/c1-29-12-13-30(38-29,14-15-37-20-7-5-6-18(16-20)28(35)36-2)25-24(29)26(33)32(27(25)34)23-11-10-19(17-31)21-8-3-4-9-22(21)23/h3-11,16,33-34H,12-15H2,1-2H3/t29-,30-/m1/s1
• InChIKey: XVUTWSLBEORGKU-LOYHVIPDSA-N
• XLogP: 5.40
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The IUPAC name of methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate (CID 91018438) is methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate.

What is the SMILES notation for methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The canonical SMILES for methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate is COC(=O)c1cccc(OCC[C@@]23CC[C@@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)c1.

What is the InChIKey of methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The InChIKey is XVUTWSLBEORGKU-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-29-12-13-30(38-29,14-15-37-20-7-5-6-18(16-20)28(35)36-2)25-24(29)26(33)32(27(25)34)23-11-10-19(17-31)21-8-3-4-9-22(21)23/h3-11,16,33-34H,12-15H2,1-2H3/t29-,30-/m1/s1.

What are the key properties of methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate has a molecular weight of 510.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate is sourced from PubChem (CID 91018438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).