tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate

C41H58FN3O6SSi — CID 86640973

IUPACtert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO[Si](C)(C)C(C)(C)C)cc(S(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C41H58FN3O6SSi/c1-26-32(21-28(22-34(26)42)36(46)43-29-13-14-29)27-12-15-31-33(20-27)35(52(49)30-16-18-44(19-17-30)38(48)51-39(2,3)4)23-45(37(31)47)24-41(8,9)25-50-53(10,11)40(5,6)7/h12,15,20-23,29-30H,13-14,16-19,24-25H2,1-11H3,(H,43,46)
InChIKeySSJZYLKRPUDUGV-UHFFFAOYSA-N
MW768.08 g/mol
LogP8.56
Rot. Bonds10

About tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate

tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate (PubChem CID 86640973) has the molecular formula C41H58FN3O6SSi and a molecular weight of 768.08 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate
PubChem CID86640973
Molecular FormulaC41H58FN3O6SSi
Molecular Weight768.08 g/mol
Exact Mass767.38
IUPAC Nametert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO[Si](C)(C)C(C)(C)C)cc(S(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C41H58FN3O6SSi/c1-26-32(21-28(22-34(26)42)36(46)43-29-13-14-29)27-12-15-31-33(20-27)35(52(49)30-16-18-44(19-17-30)38(48)51-39(2,3)4)23-45(37(31)47)24-41(8,9)25-50-53(10,11)40(5,6)7/h12,15,20-23,29-30H,13-14,16-19,24-25H2,1-11H3,(H,43,46)
InChIKeySSJZYLKRPUDUGV-UHFFFAOYSA-N
XLogP8.56
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.08
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid
CID 67391495
tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 67391570
3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 143968997
3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 67391017
N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 143969001
N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 67135396
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
CID 67390440
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
CID 25020404
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate (CID 86640973) is tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO[Si](C)(C)C(C)(C)C)cc(S(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate?
The InChIKey is SSJZYLKRPUDUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58FN3O6SSi/c1-26-32(21-28(22-34(26)42)36(46)43-29-13-14-29)27-12-15-31-33(20-27)35(52(49)30-16-18-44(19-17-30)38(48)51-39(2,3)4)23-45(37(31)47)24-41(8,9)25-50-53(10,11)40(5,6)7/h12,15,20-23,29-30H,13-14,16-19,24-25H2,1-11H3,(H,43,46).
What are the key properties of tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate?
tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate has a molecular weight of 768.08 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 86640973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).