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

C44H56F2N4O5Si — CID 174136512

IUPACtert-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
SMILESC=C(/N=C/C(=C\C)NC1CN(C(=O)OC(C)(C)C)C1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C44H56F2N4O5Si/c1-10-33(48-34-25-49(26-34)41(51)55-42(4,5)6)24-47-31(3)40-37-23-39-38(52-29-53-39)22-32(37)21-30(2)50(40)27-44(45,46)28-54-56(43(7,8)9,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h10-20,22-24,30,34,40,48H,3,21,25-29H2,1-2,4-9H3/b33-10+,47-24+/t30-,40-/m1/s1
InChIKeyLRJWSRYCOWYMSN-OASXWMKWSA-N
MW787.04 g/mol
LogP7.61
Rot. Bonds12

About 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

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 (PubChem CID 174136512) has the molecular formula C44H56F2N4O5Si and a molecular weight of 787.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174136512
Molecular FormulaC44H56F2N4O5Si
Molecular Weight787.04 g/mol
Exact Mass786.40
IUPAC Nametert-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
SMILESC=C(/N=C/C(=C\C)NC1CN(C(=O)OC(C)(C)C)C1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C44H56F2N4O5Si/c1-10-33(48-34-25-49(26-34)41(51)55-42(4,5)6)24-47-31(3)40-37-23-39-38(52-29-53-39)22-32(37)21-30(2)50(40)27-44(45,46)28-54-56(43(7,8)9,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h10-20,22-24,30,34,40,48H,3,21,25-29H2,1-2,4-9H3/b33-10+,47-24+/t30-,40-/m1/s1
InChIKeyLRJWSRYCOWYMSN-OASXWMKWSA-N
XLogP7.61
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(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]azetidin-3-amine
CID 174136513
2-[[6-[(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]-5-fluoro-3-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 175897254
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
6-[(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]-5-fluoro-N-pyrrolidin-3-ylpyridin-3-amine
CID 174106394
6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 165147547
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
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-[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
tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate
CID 145380045
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-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465358
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid
CID 68568949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=C/C(=C\C)NC1CN(C(=O)OC(C)(C)C)C1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.
What is the InChIKey of 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?
The InChIKey is LRJWSRYCOWYMSN-OASXWMKWSA-N. The full InChI is InChI=1S/C44H56F2N4O5Si/c1-10-33(48-34-25-49(26-34)41(51)55-42(4,5)6)24-47-31(3)40-37-23-39-38(52-29-53-39)22-32(37)21-30(2)50(40)27-44(45,46)28-54-56(43(7,8)9,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h10-20,22-24,30,34,40,48H,3,21,25-29H2,1-2,4-9H3/b33-10+,47-24+/t30-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 787.04 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).