5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C20H17N3O4 — CID 158463713

IUPAC5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12O[C@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12
InChIInChI=1S/C20H17N3O4/c1-19-8-13(24)20(2,27-19)15-14(19)17(25)23(18(15)26)12-6-5-10(9-21)16-11(12)4-3-7-22-16/h3-7,13-15,24H,8H2,1-2H3/t13-,14+,15-,19-,20-/m1/s1
InChIKeyHFMKKTHSUWOXGK-GWMHBNKLSA-N
MW363.37 g/mol
LogP1.52
Rot. Bonds1

About 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 158463713) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID158463713
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12O[C@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12
InChIInChI=1S/C20H17N3O4/c1-19-8-13(24)20(2,27-19)15-14(19)17(25)23(18(15)26)12-6-5-10(9-21)16-11(12)4-3-7-22-16/h3-7,13-15,24H,8H2,1-2H3/t13-,14+,15-,19-,20-/m1/s1
InChIKeyHFMKKTHSUWOXGK-GWMHBNKLSA-N
XLogP1.52
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 158463713) is 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@@]12O[C@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12.
What is the InChIKey of 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is HFMKKTHSUWOXGK-GWMHBNKLSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-19-8-13(24)20(2,27-19)15-14(19)17(25)23(18(15)26)12-6-5-10(9-21)16-11(12)4-3-7-22-16/h3-7,13-15,24H,8H2,1-2H3/t13-,14+,15-,19-,20-/m1/s1.
What are the key properties of 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 363.37 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158463713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).