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

C23H22N2O5 — CID 91226333

IUPAC4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCO)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C23H22N2O5/c1-2-23-17(27)11-22(30-23,9-10-26)18-19(23)21(29)25(20(18)28)16-8-7-13(12-24)14-5-3-4-6-15(14)16/h3-8,17,26-29H,2,9-11H2,1H3/t17-,22?,23?/m0/s1
InChIKeyVSFQBRLDNCYRSJ-YTZBPGPESA-N
MW406.44 g/mol
LogP2.89
Rot. Bonds4

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

4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91226333) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID91226333
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCO)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C23H22N2O5/c1-2-23-17(27)11-22(30-23,9-10-26)18-19(23)21(29)25(20(18)28)16-8-7-13(12-24)14-5-3-4-6-15(14)16/h3-8,17,26-29H,2,9-11H2,1H3/t17-,22?,23?/m0/s1
InChIKeyVSFQBRLDNCYRSJ-YTZBPGPESA-N
XLogP2.89
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90829307
4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90896624
4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91531048
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90931088
4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91219555
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
4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91197568
2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
CID 91515666
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90846487
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395035
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91226333) is 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CCC12OC(CCO)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is VSFQBRLDNCYRSJ-YTZBPGPESA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-23-17(27)11-22(30-23,9-10-26)18-19(23)21(29)25(20(18)28)16-8-7-13(12-24)14-5-3-4-6-15(14)16/h3-8,17,26-29H,2,9-11H2,1H3/t17-,22?,23?/m0/s1.
What are the key properties of 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 406.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91226333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).