tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate

C49H61F2N3O5SSi — CID 170950856

IUPACtert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
SMILESC[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@@H](c2ccc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C49H61F2N3O5SSi/c1-33-27-39-38-23-17-18-24-40(38)54(45(56)59-47(5,6)7)42(39)43(41-26-25-35(60-41)28-34-29-52(30-34)44(55)58-46(2,3)4)53(33)31-49(50,51)32-57-61(48(8,9)10,36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-26,33-34,43H,27-32H2,1-10H3/t33-,43-/m1/s1
InChIKeyPTJRJIIPUJOBDG-GRPNCZNUSA-N
MW870.19 g/mol
LogP10.44
Rot. Bonds10

About tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate

tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate (PubChem CID 170950856) has the molecular formula C49H61F2N3O5SSi and a molecular weight of 870.19 g/mol. Its IUPAC name is tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
PubChem CID170950856
Molecular FormulaC49H61F2N3O5SSi
Molecular Weight870.19 g/mol
Exact Mass869.41
IUPAC Nametert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
SMILESC[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@@H](c2ccc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C49H61F2N3O5SSi/c1-33-27-39-38-23-17-18-24-40(38)54(45(56)59-47(5,6)7)42(39)43(41-26-25-35(60-41)28-34-29-52(30-34)44(55)58-46(2,3)4)53(33)31-49(50,51)32-57-61(48(8,9)10,36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-26,33-34,43H,27-32H2,1-10H3/t33-,43-/m1/s1
InChIKeyPTJRJIIPUJOBDG-GRPNCZNUSA-N
XLogP10.44
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.19
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3R)-1-(5-bromo-3-fluorothiophen-2-yl)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate
CID 170950704
tert-butyl 3-[[2-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
CID 170950822
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]-3,5-difluoroanilino]azetidine-1-carboxylate
CID 140830269
tert-butyl 3-[[4-[(1R,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
CID 140830235
tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
CID 170950874
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
N-[4-[(3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]azetidin-3-amine
CID 140830271
tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate
CID 170950960
[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
tert-butyl 3-[[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]amino]azetidine-1-carboxylate
CID 174136512
[3-[(1S,3R)-1-[4-(azetidin-3-yloxy)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate (CID 170950856) is tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate is C[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@@H](c2ccc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate?
The InChIKey is PTJRJIIPUJOBDG-GRPNCZNUSA-N. The full InChI is InChI=1S/C49H61F2N3O5SSi/c1-33-27-39-38-23-17-18-24-40(38)54(45(56)59-47(5,6)7)42(39)43(41-26-25-35(60-41)28-34-29-52(30-34)44(55)58-46(2,3)4)53(33)31-49(50,51)32-57-61(48(8,9)10,36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-26,33-34,43H,27-32H2,1-10H3/t33-,43-/m1/s1.
What are the key properties of tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate?
tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate has a molecular weight of 870.19 g/mol, XLogP of 10.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]thiophen-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 170950856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).