5-[(4R,7R)-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 90889488

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

5-[(4R,7R)-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 90889488) has the molecular formula C27H33N3O4Si and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[(4R,7R)-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 Name: 5-[(4R,7R)-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: 90889488
• Molecular Formula: C27H33N3O4Si
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-[(4R,7R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
• InChI: 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/t26-,27-/m1/s1
• InChIKey: XIQOIRILMOMGKG-KAYWLYCHSA-N
• XLogP: 5.95
• TPSA: 100.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7R)-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-[(4R,7R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90889488) is 5-[(4R,7R)-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-[(4R,7R)-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-[(4R,7R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC(C)(C)[Si](C)(C)OCC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.

What is the InChIKey of 5-[(4R,7R)-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-KAYWLYCHSA-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/t26-,27-/m1/s1.

What are the key properties of 5-[(4R,7R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

5-[(4R,7R)-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-[(4R,7R)-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 90889488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).