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

C33H50INO2Si — CID 66762452

IUPAC[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
SMILESCC1(C)Cc2nc(C3CCCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C33H50INO2Si/c1-31(2,3)23-17-15-22(16-18-23)30(36)27-28(34)26-24(35-29(27)21-13-11-12-14-21)19-33(7,8)20-25(26)37-38(9,10)32(4,5)6/h15-18,21,25,30,36H,11-14,19-20H2,1-10H3/t25-,30?/m0/s1
InChIKeyUKXIUGXYZARLGX-SUHMBNCMSA-N
MW647.76 g/mol
LogP9.76
Rot. Bonds5

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

[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol (PubChem CID 66762452) has the molecular formula C33H50INO2Si and a molecular weight of 647.76 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
PubChem CID66762452
Molecular FormulaC33H50INO2Si
Molecular Weight647.76 g/mol
Exact Mass647.27
IUPAC Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol
SMILESCC1(C)Cc2nc(C3CCCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C33H50INO2Si/c1-31(2,3)23-17-15-22(16-18-23)30(36)27-28(34)26-24(35-29(27)21-13-11-12-14-21)19-33(7,8)20-25(26)37-38(9,10)32(4,5)6/h15-18,21,25,30,36H,11-14,19-20H2,1-10H3/t25-,30?/m0/s1
InChIKeyUKXIUGXYZARLGX-SUHMBNCMSA-N
XLogP9.76
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol (CID 66762452) is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol.
What is the SMILES notation for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The canonical SMILES for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol is CC1(C)Cc2nc(C3CCCC3)c(C(O)c3ccc(C(C)(C)C)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
The InChIKey is UKXIUGXYZARLGX-SUHMBNCMSA-N. The full InChI is InChI=1S/C33H50INO2Si/c1-31(2,3)23-17-15-22(16-18-23)30(36)27-28(34)26-24(35-29(27)21-13-11-12-14-21)19-33(7,8)20-25(26)37-38(9,10)32(4,5)6/h15-18,21,25,30,36H,11-14,19-20H2,1-10H3/t25-,30?/m0/s1.
What are the key properties of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol?
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol has a molecular weight of 647.76 g/mol, XLogP of 9.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-tert-butylphenyl)methanol is sourced from PubChem (CID 66762452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).