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

C32H45F3N2O2Si — CID 66763164

IUPAC(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)nc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C32H45F3N2O2Si/c1-19(2)28-27(29(38)21-14-15-24(36-18-21)32(33,34)35)25(20-12-10-11-13-20)26-22(37-28)16-31(6,7)17-23(26)39-40(8,9)30(3,4)5/h12,14-15,18-19,23,29,38H,10-11,13,16-17H2,1-9H3/t23-,29-/m0/s1
InChIKeyLGDIMWFEYQHZPI-IADCTJSHSA-N
MW574.80 g/mol
LogP9.30
Rot. Bonds6

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

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 66763164) has the molecular formula C32H45F3N2O2Si and a molecular weight of 574.80 g/mol. Its IUPAC name is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID66763164
Molecular FormulaC32H45F3N2O2Si
Molecular Weight574.80 g/mol
Exact Mass574.32
IUPAC Name(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)nc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C32H45F3N2O2Si/c1-19(2)28-27(29(38)21-14-15-24(36-18-21)32(33,34)35)25(20-12-10-11-13-20)26-22(37-28)16-31(6,7)17-23(26)39-40(8,9)30(3,4)5/h12,14-15,18-19,23,29,38H,10-11,13,16-17H2,1-9H3/t23-,29-/m0/s1
InChIKeyLGDIMWFEYQHZPI-IADCTJSHSA-N
XLogP9.30
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 66763164) is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol is CC(C)c1nc2c(c(C3=CCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)nc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is LGDIMWFEYQHZPI-IADCTJSHSA-N. The full InChI is InChI=1S/C32H45F3N2O2Si/c1-19(2)28-27(29(38)21-14-15-24(36-18-21)32(33,34)35)25(20-12-10-11-13-20)26-22(37-28)16-31(6,7)17-23(26)39-40(8,9)30(3,4)5/h12,14-15,18-19,23,29,38H,10-11,13,16-17H2,1-9H3/t23-,29-/m0/s1.
What are the key properties of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 574.80 g/mol, XLogP of 9.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 66763164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).