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

C43H52F2N4O3SSi — CID 170950822

IUPACtert-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H52F2N4O3SSi/c1-29-22-35-34-20-14-15-21-36(34)47-37(35)38(39-46-24-31(53-39)23-30-25-48(26-30)40(50)52-41(2,3)4)49(29)27-43(44,45)28-51-54(42(5,6)7,32-16-10-8-11-17-32)33-18-12-9-13-19-33/h8-21,24,29-30,38,47H,22-23,25-28H2,1-7H3/t29-,38+/m1/s1
InChIKeyPOHORHNYXPCGJJ-SBVPHTNJSA-N
MW771.06 g/mol
LogP8.58
Rot. Bonds10

About 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

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 (PubChem CID 170950822) has the molecular formula C43H52F2N4O3SSi and a molecular weight of 771.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170950822
Molecular FormulaC43H52F2N4O3SSi
Molecular Weight771.06 g/mol
Exact Mass770.35
IUPAC Nametert-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H52F2N4O3SSi/c1-29-22-35-34-20-14-15-21-36(34)47-37(35)38(39-46-24-31(53-39)23-30-25-48(26-30)40(50)52-41(2,3)4)49(29)27-43(44,45)28-51-54(42(5,6)7,32-16-10-8-11-17-32)33-18-12-9-13-19-33/h8-21,24,29-30,38,47H,22-23,25-28H2,1-7H3/t29-,38+/m1/s1
InChIKeyPOHORHNYXPCGJJ-SBVPHTNJSA-N
XLogP8.58
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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-[[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 (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
[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
[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
2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole
CID 170950906
5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950914
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
5-[(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]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine
CID 170950931
2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[(1-propylazetidin-3-yl)methyl]-1,3-thiazole
CID 170950940
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(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 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?
The InChIKey is POHORHNYXPCGJJ-SBVPHTNJSA-N. The full InChI is InChI=1S/C43H52F2N4O3SSi/c1-29-22-35-34-20-14-15-21-36(34)47-37(35)38(39-46-24-31(53-39)23-30-25-48(26-30)40(50)52-41(2,3)4)49(29)27-43(44,45)28-51-54(42(5,6)7,32-16-10-8-11-17-32)33-18-12-9-13-19-33/h8-21,24,29-30,38,47H,22-23,25-28H2,1-7H3/t29-,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 771.06 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170950822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).