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

C30H25N3O5 — CID 91490064

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

4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91490064) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91490064
• Molecular Formula: C30H25N3O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: Cc1cccc2c(OCC[C@@]34CC[C@@](C)(O3)c3c4c(O)n(-c4ccc(C#N)c5ccccc45)c3O)noc12
• InChI: InChI=1S/C30H25N3O5/c1-17-6-5-9-21-25(17)37-32-26(21)36-15-14-30-13-12-29(2,38-30)23-24(30)28(35)33(27(23)34)22-11-10-18(16-31)19-7-3-4-8-20(19)22/h3-11,34-35H,12-15H2,1-2H3/t29-,30-/m1/s1
• InChIKey: RRAOJVSNBOLHJM-LOYHVIPDSA-N
• XLogP: 6.07
• TPSA: 113.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91490064) is 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1cccc2c(OCC[C@@]34CC[C@@](C)(O3)c3c4c(O)n(-c4ccc(C#N)c5ccccc45)c3O)noc12.

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

The InChIKey is RRAOJVSNBOLHJM-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-17-6-5-9-21-25(17)37-32-26(21)36-15-14-30-13-12-29(2,38-30)23-24(30)28(35)33(27(23)34)22-11-10-18(16-31)19-7-3-4-8-20(19)22/h3-11,34-35H,12-15H2,1-2H3/t29-,30-/m1/s1.

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

4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 507.55 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91490064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).