[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C29H39F3INO2Si — CID 66761506

IUPAC[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(I)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C29H39F3INO2Si/c1-17(2)25-23(26(35)18-9-11-19(12-10-18)29(30,31)32)24(33)22-20(34-25)15-28(13-8-14-28)16-21(22)36-37(6,7)27(3,4)5/h9-12,17,21,26,35H,8,13-16H2,1-7H3/t21-,26?/m0/s1
InChIKeyWSIQBDMIEITXQF-GVNKFJBHSA-N
MW645.62 g/mol
LogP9.09
Rot. Bonds5

About [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol

[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 66761506) has the molecular formula C29H39F3INO2Si and a molecular weight of 645.62 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID66761506
Molecular FormulaC29H39F3INO2Si
Molecular Weight645.62 g/mol
Exact Mass645.17
IUPAC Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(I)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C29H39F3INO2Si/c1-17(2)25-23(26(35)18-9-11-19(12-10-18)29(30,31)32)24(33)22-20(34-25)15-28(13-8-14-28)16-21(22)36-37(6,7)27(3,4)5/h9-12,17,21,26,35H,8,13-16H2,1-7H3/t21-,26?/m0/s1
InChIKeyWSIQBDMIEITXQF-GVNKFJBHSA-N
XLogP9.09
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 59.09
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'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 66761506) is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol is CC(C)c1nc2c(c(I)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2.
What is the InChIKey of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is WSIQBDMIEITXQF-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H39F3INO2Si/c1-17(2)25-23(26(35)18-9-11-19(12-10-18)29(30,31)32)24(33)22-20(34-25)15-28(13-8-14-28)16-21(22)36-37(6,7)27(3,4)5/h9-12,17,21,26,35H,8,13-16H2,1-7H3/t21-,26?/m0/s1.
What are the key properties of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 645.62 g/mol, XLogP of 9.09, 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-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66761506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).