[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol

C29H46IN3O2Si — CID 77227796

About [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol

[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol (PubChem CID 77227796) has the molecular formula C29H46IN3O2Si and a molecular weight of 623.70 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol.

Molecular Properties

• Compound Name: [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol
• PubChem CID: 77227796
• Molecular Formula: C29H46IN3O2Si
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.24
• IUPAC Name: [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol
• SMILES: CC(C)c1nc2c(c(I)c1C(O)c1cnc(C(C)(C)C)nc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
• InChI: InChI=1S/C29H46IN3O2Si/c1-17(2)24-22(25(34)18-15-31-26(32-16-18)27(3,4)5)23(30)21-19(33-24)13-29(9,10)14-20(21)35-36(11,12)28(6,7)8/h15-17,20,25,34H,13-14H2,1-12H3
• InChIKey: GGHRTDWLXGLOKS-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol?

The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol (CID 77227796) is [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol.

What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol?

The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol is CC(C)c1nc2c(c(I)c1C(O)c1cnc(C(C)(C)C)nc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.

What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol?

The InChIKey is GGHRTDWLXGLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46IN3O2Si/c1-17(2)24-22(25(34)18-15-31-26(32-16-18)27(3,4)5)23(30)21-19(33-24)13-29(9,10)14-20(21)35-36(11,12)28(6,7)8/h15-17,20,25,34H,13-14H2,1-12H3.

What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol?

[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol has a molecular weight of 623.70 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol is sourced from PubChem (CID 77227796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).