(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C17H17N3O4 — CID 90699173

IUPAC(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1cnc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C
InChIInChI=1S/C17H17N3O4/c1-8-5-11(19-7-9(8)18-4)20-14(22)12-13(15(20)23)17(3)10(21)6-16(12,2)24-17/h5,7,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1
InChIKeyJYEFKOQSUPTNBQ-DTUOUAAVSA-N
MW327.34 g/mol
LogP2.37
Rot. Bonds1

About (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90699173) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90699173
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1cnc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C
InChIInChI=1S/C17H17N3O4/c1-8-5-11(19-7-9(8)18-4)20-14(22)12-13(15(20)23)17(3)10(21)6-16(12,2)24-17/h5,7,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1
InChIKeyJYEFKOQSUPTNBQ-DTUOUAAVSA-N
XLogP2.37
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90699173) is (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1cnc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C.
What is the InChIKey of (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is JYEFKOQSUPTNBQ-DTUOUAAVSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-8-5-11(19-7-9(8)18-4)20-14(22)12-13(15(20)23)17(3)10(21)6-16(12,2)24-17/h5,7,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1.
What are the key properties of (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 327.34 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).