5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C27H33N3O4Si — CID 90877756

IUPAC5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12CCC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H33N3O4Si/c1-25(2,3)35(5,6)33-15-13-27-12-11-26(4,34-27)20-21(27)24(32)30(23(20)31)19-10-9-17(16-28)22-18(19)8-7-14-29-22/h7-10,14,31-32H,11-13,15H2,1-6H3
InChIKeyXIQOIRILMOMGKG-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.95
Rot. Bonds5

About 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90877756) has the molecular formula C27H33N3O4Si and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90877756
Molecular FormulaC27H33N3O4Si
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12CCC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H33N3O4Si/c1-25(2,3)35(5,6)33-15-13-27-12-11-26(4,34-27)20-21(27)24(32)30(23(20)31)19-10-9-17(16-28)22-18(19)8-7-14-29-22/h7-10,14,31-32H,11-13,15H2,1-6H3
InChIKeyXIQOIRILMOMGKG-UHFFFAOYSA-N
XLogP5.95
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90877756) is 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC12CCC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is XIQOIRILMOMGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4Si/c1-25(2,3)35(5,6)33-15-13-27-12-11-26(4,34-27)20-21(27)24(32)30(23(20)31)19-10-9-17(16-28)22-18(19)8-7-14-29-22/h7-10,14,31-32H,11-13,15H2,1-6H3.
What are the key properties of 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 491.66 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90877756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).