tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate

C39H53F3N4O4Si — CID 160518538

IUPACtert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53F3N4O4Si/c1-25-22-46(23-28(19-35(48)49-37(2,3)4)36(25)50-51(8,9)38(5,6)7)33-14-16-43-21-27(33)18-34(47)31-13-11-26-10-12-30(20-32(26)44-31)45-17-15-29(24-45)39(40,41)42/h10-14,16,20-21,25,28-29,36H,15,17-19,22-24H2,1-9H3/t25-,28+,29?,36+/m0/s1
InChIKeyQTYXXHLAJFRDAP-VQNOWXIESA-N
MW726.96 g/mol
LogP8.64
Rot. Bonds9

About tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate

tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate (PubChem CID 160518538) has the molecular formula C39H53F3N4O4Si and a molecular weight of 726.96 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
PubChem CID160518538
Molecular FormulaC39H53F3N4O4Si
Molecular Weight726.96 g/mol
Exact Mass726.38
IUPAC Nametert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53F3N4O4Si/c1-25-22-46(23-28(19-35(48)49-37(2,3)4)36(25)50-51(8,9)38(5,6)7)33-14-16-43-21-27(33)18-34(47)31-13-11-26-10-12-30(20-32(26)44-31)45-17-15-29(24-45)39(40,41)42/h10-14,16,20-21,25,28-29,36H,15,17-19,22-24H2,1-9H3/t25-,28+,29?,36+/m0/s1
InChIKeyQTYXXHLAJFRDAP-VQNOWXIESA-N
XLogP8.64
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate (CID 160518538) is tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate is C[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is QTYXXHLAJFRDAP-VQNOWXIESA-N. The full InChI is InChI=1S/C39H53F3N4O4Si/c1-25-22-46(23-28(19-35(48)49-37(2,3)4)36(25)50-51(8,9)38(5,6)7)33-14-16-43-21-27(33)18-34(47)31-13-11-26-10-12-30(20-32(26)44-31)45-17-15-29(24-45)39(40,41)42/h10-14,16,20-21,25,28-29,36H,15,17-19,22-24H2,1-9H3/t25-,28+,29?,36+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 726.96 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 160518538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).