4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile

C33H46N2O2Si — CID 77228193

About 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile

4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile (PubChem CID 77228193) has the molecular formula C33H46N2O2Si and a molecular weight of 530.83 g/mol. Its IUPAC name is 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile
• PubChem CID: 77228193
• Molecular Formula: C33H46N2O2Si
• Molecular Weight: 530.83 g/mol
• Exact Mass: 530.33
• IUPAC Name: 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile
• SMILES: CC(C)c1nc2c(c(C3=CCCC3)c1C(O)c1ccc(C#N)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
• InChI: InChI=1S/C33H46N2O2Si/c1-21(2)30-29(31(36)24-16-14-22(20-34)15-17-24)27(23-12-10-11-13-23)28-25(35-30)18-33(6,7)19-26(28)37-38(8,9)32(3,4)5/h12,14-17,21,26,31,36H,10-11,13,18-19H2,1-9H3
• InChIKey: UKFKQUFSUQVECA-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.83
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile?

The IUPAC name of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile (CID 77228193) is 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile.

What is the SMILES notation for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile?

The canonical SMILES for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile is CC(C)c1nc2c(c(C3=CCCC3)c1C(O)c1ccc(C#N)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.

What is the InChIKey of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile?

The InChIKey is UKFKQUFSUQVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2Si/c1-21(2)30-29(31(36)24-16-14-22(20-34)15-17-24)27(23-12-10-11-13-23)28-25(35-30)18-33(6,7)19-26(28)37-38(8,9)32(3,4)5/h12,14-17,21,26,31,36H,10-11,13,18-19H2,1-9H3.

What are the key properties of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile?

4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile has a molecular weight of 530.83 g/mol, XLogP of 8.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 77228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).