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

C18H19N3O4 — CID 91370670

IUPAC(5S)-2-(5-isocyano-3,4-dimethyl-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)c(C)c1C
InChIInChI=1S/C18H19N3O4/c1-8-9(2)14(20-7-10(8)19-5)21-15(23)12-13(16(21)24)18(4)11(22)6-17(12,3)25-18/h7,11,22-24H,6H2,1-4H3/t11-,17?,18?/m0/s1
InChIKeyHULJDTCLPPGVDZ-NVWNAPEYSA-N
MW341.37 g/mol
LogP2.68
Rot. Bonds1

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

(5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 91370670) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID91370670
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(5S)-2-(5-isocyano-3,4-dimethyl-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)c(C)c1C
InChIInChI=1S/C18H19N3O4/c1-8-9(2)14(20-7-10(8)19-5)21-15(23)12-13(16(21)24)18(4)11(22)6-17(12,3)25-18/h7,11,22-24H,6H2,1-4H3/t11-,17?,18?/m0/s1
InChIKeyHULJDTCLPPGVDZ-NVWNAPEYSA-N
XLogP2.68
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.68
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

(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90769439
3-(trifluoromethyl)-5-[(4R,5R,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90840664
5-[(4S,5S,7S)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90886345
5-[(4R,5S,7R)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90909836
5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91151385
(4S,5R,7S)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91151480
5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91187989
(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91250558
5-[(4S,5S,7S)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91303414
3-(trifluoromethyl)-5-[(5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91364918
3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91395736
(5S)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91463459

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 91370670) is (5S)-2-(5-isocyano-3,4-dimethyl-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-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-(5-isocyano-3,4-dimethyl-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)c(C)c1C.
What is the InChIKey of (5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is HULJDTCLPPGVDZ-NVWNAPEYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-8-9(2)14(20-7-10(8)19-5)21-15(23)12-13(16(21)24)18(4)11(22)6-17(12,3)25-18/h7,11,22-24H,6H2,1-4H3/t11-,17?,18?/m0/s1.
What are the key properties of (5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-(5-isocyano-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 341.37 g/mol, XLogP of 2.68, 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-3,4-dimethyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 91370670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).