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

C27H33N3O5Si — CID 23395116

IUPAC5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C[C@@H](O)[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@H]12
InChIInChI=1S/C27H33N3O5Si/c1-25(2,3)36(5,6)34-13-11-27-14-19(31)26(4,35-27)20-21(27)24(33)30(23(20)32)18-10-9-16(15-28)22-17(18)8-7-12-29-22/h7-10,12,19-21,31H,11,13-14H2,1-6H3/t19-,20-,21+,26-,27+/m1/s1
InChIKeyJWBKXXDHKRFRTI-WOSPUIJPSA-N
MW507.66 g/mol
LogP3.92
Rot. Bonds5

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

5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 23395116) has the molecular formula C27H33N3O5Si and a molecular weight of 507.66 g/mol. Its IUPAC name is 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID23395116
Molecular FormulaC27H33N3O5Si
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C[C@@H](O)[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@H]12
InChIInChI=1S/C27H33N3O5Si/c1-25(2,3)36(5,6)34-13-11-27-14-19(31)26(4,35-27)20-21(27)24(33)30(23(20)32)18-10-9-16(15-28)22-17(18)8-7-12-29-22/h7-10,12,19-21,31H,11,13-14H2,1-6H3/t19-,20-,21+,26-,27+/m1/s1
InChIKeyJWBKXXDHKRFRTI-WOSPUIJPSA-N
XLogP3.92
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 23395116) is 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-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,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC(C)(C)[Si](C)(C)OCC[C@@]12C[C@@H](O)[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@H]12.
What is the InChIKey of 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is JWBKXXDHKRFRTI-WOSPUIJPSA-N. The full InChI is InChI=1S/C27H33N3O5Si/c1-25(2,3)36(5,6)34-13-11-27-14-19(31)26(4,35-27)20-21(27)24(33)30(23(20)32)18-10-9-16(15-28)22-17(18)8-7-12-29-22/h7-10,12,19-21,31H,11,13-14H2,1-6H3/t19-,20-,21+,26-,27+/m1/s1.
What are the key properties of 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 23395116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).