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

C29H24N2O6 — CID 91489145

IUPAC3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
SMILESC[C@]12CC[C@](CCOc3cccc(C(=O)O)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H24N2O6/c1-28-11-12-29(37-28,13-14-36-19-6-4-5-17(15-19)27(34)35)24-23(28)25(32)31(26(24)33)22-10-9-18(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3,(H,34,35)/t28-,29-/m1/s1
InChIKeyNJVLAQDUENNVMG-FQLXRVMXSA-N
MW496.52 g/mol
LogP5.32
Rot. Bonds6

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

3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid (PubChem CID 91489145) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
PubChem CID91489145
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
SMILESC[C@]12CC[C@](CCOc3cccc(C(=O)O)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H24N2O6/c1-28-11-12-29(37-28,13-14-36-19-6-4-5-17(15-19)27(34)35)24-23(28)25(32)31(26(24)33)22-10-9-18(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3,(H,34,35)/t28-,29-/m1/s1
InChIKeyNJVLAQDUENNVMG-FQLXRVMXSA-N
XLogP5.32
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid (CID 91489145) is 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid is C[C@]12CC[C@](CCOc3cccc(C(=O)O)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?
The InChIKey is NJVLAQDUENNVMG-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-28-11-12-29(37-28,13-14-36-19-6-4-5-17(15-19)27(34)35)24-23(28)25(32)31(26(24)33)22-10-9-18(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3,(H,34,35)/t28-,29-/m1/s1.
What are the key properties of 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?
3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid has a molecular weight of 496.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 91489145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).