3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile

C24H21N3O4 — CID 91062678

IUPAC3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCC#N)CCC3(CCO)O2)c2ccccc12
InChIInChI=1S/C24H21N3O4/c1-26-17-7-8-18(16-6-3-2-5-15(16)17)27-21(29)19-20(22(27)30)24(12-14-28)11-10-23(19,31-24)9-4-13-25/h2-3,5-8,28-30H,4,9-12,14H2
InChIKeyAZTCVULPXQIQAU-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.49
Rot. Bonds5

About 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile

3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile (PubChem CID 91062678) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile
PubChem CID91062678
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCC#N)CCC3(CCO)O2)c2ccccc12
InChIInChI=1S/C24H21N3O4/c1-26-17-7-8-18(16-6-3-2-5-15(16)17)27-21(29)19-20(22(27)30)24(12-14-28)11-10-23(19,31-24)9-4-13-25/h2-3,5-8,28-30H,4,9-12,14H2
InChIKeyAZTCVULPXQIQAU-UHFFFAOYSA-N
XLogP4.49
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 158620461
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
4-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91226333
7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 90899223
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
(5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol
CID 91517053
2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
CID 91515666
4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90823078
4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91061311
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
4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90800777
4-[(4R,7R)-4-[2-(4-formyl-2-methoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90690383

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile?
The IUPAC name of 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile (CID 91062678) is 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile.
What is the SMILES notation for 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile?
The canonical SMILES for 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCC#N)CCC3(CCO)O2)c2ccccc12.
What is the InChIKey of 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile?
The InChIKey is AZTCVULPXQIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-26-17-7-8-18(16-6-3-2-5-15(16)17)27-21(29)19-20(22(27)30)24(12-14-28)11-10-23(19,31-24)9-4-13-25/h2-3,5-8,28-30H,4,9-12,14H2.
What are the key properties of 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile?
3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile has a molecular weight of 415.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dihydroxy-7-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindol-4-yl]propanenitrile is sourced from PubChem (CID 91062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).