tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate

C32H43ClFN3O3SSi — CID 171575202

IUPACtert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C1
InChIInChI=1S/C32H43ClFN3O3SSi/c1-31(2,3)40-30(38)36-17-25(34)27(18-36)37-13-9-10-20-14-21(33)15-24(28(20)37)23-11-12-35-26-16-22(41-29(23)26)19-39-42(7,8)32(4,5)6/h11-12,14-16,25,27H,9-10,13,17-19H2,1-8H3/t25-,27-/m1/s1
InChIKeyGWNIKMPWORHKIK-XNMGPUDCSA-N
MW632.32 g/mol
LogP8.85
Rot. Bonds5

About tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 171575202) has the molecular formula C32H43ClFN3O3SSi and a molecular weight of 632.32 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID171575202
Molecular FormulaC32H43ClFN3O3SSi
Molecular Weight632.32 g/mol
Exact Mass631.25
IUPAC Nametert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C1
InChIInChI=1S/C32H43ClFN3O3SSi/c1-31(2,3)40-30(38)36-17-25(34)27(18-36)37-13-9-10-20-14-21(33)15-24(28(20)37)23-11-12-35-26-16-22(41-29(23)26)19-39-42(7,8)32(4,5)6/h11-12,14-16,25,27H,9-10,13,17-19H2,1-8H3/t25-,27-/m1/s1
InChIKeyGWNIKMPWORHKIK-XNMGPUDCSA-N
XLogP8.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.32
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate (CID 171575202) is tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GWNIKMPWORHKIK-XNMGPUDCSA-N. The full InChI is InChI=1S/C32H43ClFN3O3SSi/c1-31(2,3)40-30(38)36-17-25(34)27(18-36)37-13-9-10-20-14-21(33)15-24(28(20)37)23-11-12-35-26-16-22(41-29(23)26)19-39-42(7,8)32(4,5)6/h11-12,14-16,25,27H,9-10,13,17-19H2,1-8H3/t25-,27-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 632.32 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).