(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

C34H47F3N2O4Si — CID 66763038

IUPAC(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cn3)c(C3=CCOCC3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C34H47F3N2O4Si/c1-32(2,3)44(6,7)43-26-19-33(4,5)18-25-28(26)27(21-10-14-41-15-11-21)29(30(39-25)22-12-16-42-17-13-22)31(40)24-9-8-23(20-38-24)34(35,36)37/h8-10,20,22,26,31,40H,11-19H2,1-7H3/t26-,31+/m0/s1
InChIKeySZVNIMXOZOIZHU-SUYBVONHSA-N
MW632.84 g/mol
LogP8.31
Rot. Bonds6

About (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 66763038) has the molecular formula C34H47F3N2O4Si and a molecular weight of 632.84 g/mol. Its IUPAC name is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
PubChem CID66763038
Molecular FormulaC34H47F3N2O4Si
Molecular Weight632.84 g/mol
Exact Mass632.33
IUPAC Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cn3)c(C3=CCOCC3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C34H47F3N2O4Si/c1-32(2,3)44(6,7)43-26-19-33(4,5)18-25-28(26)27(21-10-14-41-15-11-21)29(30(39-25)22-12-16-42-17-13-22)31(40)24-9-8-23(20-38-24)34(35,36)37/h8-10,20,22,26,31,40H,11-19H2,1-7H3/t26-,31+/m0/s1
InChIKeySZVNIMXOZOIZHU-SUYBVONHSA-N
XLogP8.31
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (CID 66763038) is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.
What is the SMILES notation for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The canonical SMILES for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is CC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cn3)c(C3=CCOCC3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The InChIKey is SZVNIMXOZOIZHU-SUYBVONHSA-N. The full InChI is InChI=1S/C34H47F3N2O4Si/c1-32(2,3)44(6,7)43-26-19-33(4,5)18-25-28(26)27(21-10-14-41-15-11-21)29(30(39-25)22-12-16-42-17-13-22)31(40)24-9-8-23(20-38-24)34(35,36)37/h8-10,20,22,26,31,40H,11-19H2,1-7H3/t26-,31+/m0/s1.
What are the key properties of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 632.84 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 66763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).