(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C17H17N3O4 — CID 58746038

IUPAC(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1cnc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)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/h5,7,10,12-13,21H,6H2,1-3H3/t10-,12+,13-,16?,17?/m0/s1
InChIKeyMDBKFNRTHFLOAA-MXIPMBNRSA-N
MW327.34 g/mol
LogP1.36
Rot. Bonds1

About (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58746038) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58746038
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1cnc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)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/h5,7,10,12-13,21H,6H2,1-3H3/t10-,12+,13-,16?,17?/m0/s1
InChIKeyMDBKFNRTHFLOAA-MXIPMBNRSA-N
XLogP1.36
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58746038) is (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1cnc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C[C@H](O)C3(C)O2)cc1C.
What is the InChIKey of (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is MDBKFNRTHFLOAA-MXIPMBNRSA-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/h5,7,10,12-13,21H,6H2,1-3H3/t10-,12+,13-,16?,17?/m0/s1.
What are the key properties of (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 327.34 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58746038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).