4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C22H20N2O4 — CID 90828804

IUPAC4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C22H20N2O4/c1-21-9-10-22(28-21,11-12-25)18-17(21)19(26)24(20(18)27)16-8-7-15(23-2)13-5-3-4-6-14(13)16/h3-8,25-27H,9-12H2,1H3
InChIKeyNMMRXCXABNTYOP-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.21
Rot. Bonds3

About 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90828804) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90828804
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C22H20N2O4/c1-21-9-10-22(28-21,11-12-25)18-17(21)19(26)24(20(18)27)16-8-7-15(23-2)13-5-3-4-6-14(13)16/h3-8,25-27H,9-12H2,1H3
InChIKeyNMMRXCXABNTYOP-UHFFFAOYSA-N
XLogP4.21
TPSA79.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90828804) is 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)CCC3(C)O2)c2ccccc12.
What is the InChIKey of 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is NMMRXCXABNTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-21-9-10-22(28-21,11-12-25)18-17(21)19(26)24(20(18)27)16-8-7-15(23-2)13-5-3-4-6-14(13)16/h3-8,25-27H,9-12H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 376.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90828804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).