tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate

C38H49F3N4O4Si — CID 160618017

IUPACtert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C38H49F3N4O4Si/c1-23-20-45(22-28-33(23)49-50(8,37(5,6)7)34(28)35(47)48-36(2,3)4)31-13-15-42-19-25(31)17-32(46)29-12-10-24-9-11-27(18-30(24)43-29)44-16-14-26(21-44)38(39,40)41/h9-13,15,18-19,23,26,28,33-34H,14,16-17,20-22H2,1-8H3/t23-,26?,28+,33+,34?,50?/m0/s1
InChIKeyRGINAMKUNUPEGA-KKOGEJEPSA-N
MW710.91 g/mol
LogP8.00
Rot. Bonds6

About tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate

tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate (PubChem CID 160618017) has the molecular formula C38H49F3N4O4Si and a molecular weight of 710.91 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
PubChem CID160618017
Molecular FormulaC38H49F3N4O4Si
Molecular Weight710.91 g/mol
Exact Mass710.35
IUPAC Nametert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C38H49F3N4O4Si/c1-23-20-45(22-28-33(23)49-50(8,37(5,6)7)34(28)35(47)48-36(2,3)4)31-13-15-42-19-25(31)17-32(46)29-12-10-24-9-11-27(18-30(24)43-29)44-16-14-26(21-44)38(39,40)41/h9-13,15,18-19,23,26,28,33-34H,14,16-17,20-22H2,1-8H3/t23-,26?,28+,33+,34?,50?/m0/s1
InChIKeyRGINAMKUNUPEGA-KKOGEJEPSA-N
XLogP8.00
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate with MolForge

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Related Compounds

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
tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carbonyl]amino]-4-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]oxazasilolo[4,5-c]pyridine-3-carboxylate
CID 173618832
tert-butyl 2-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 148404185
tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate
CID 159511765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate (CID 160618017) is tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate is C[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12.
What is the InChIKey of tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is RGINAMKUNUPEGA-KKOGEJEPSA-N. The full InChI is InChI=1S/C38H49F3N4O4Si/c1-23-20-45(22-28-33(23)49-50(8,37(5,6)7)34(28)35(47)48-36(2,3)4)31-13-15-42-19-25(31)17-32(46)29-12-10-24-9-11-27(18-30(24)43-29)44-16-14-26(21-44)38(39,40)41/h9-13,15,18-19,23,26,28,33-34H,14,16-17,20-22H2,1-8H3/t23-,26?,28+,33+,34?,50?/m0/s1.
What are the key properties of tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 710.91 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 160618017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).