tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C27H38N2O4Si — CID 171054005

IUPACtert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOc1ccc2c(c1)C[C@H](C)N(C(=O)C#C[Si](C)(C)C)[C@H]2C12CC(NC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C27H38N2O4Si/c1-18-13-19-14-20(32-5)9-10-21(19)23(29(18)22(30)11-12-34(6,7)8)26-15-27(16-26,17-26)28-24(31)33-25(2,3)4/h9-10,14,18,23H,13,15-17H2,1-8H3,(H,28,31)/t18-,23+,26?,27?/m0/s1
InChIKeyYEWNJIVOJDEUAI-OJCDGPOLSA-N
MW482.70 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 171054005) has the molecular formula C27H38N2O4Si and a molecular weight of 482.70 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID171054005
Molecular FormulaC27H38N2O4Si
Molecular Weight482.70 g/mol
Exact Mass482.26
IUPAC Nametert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOc1ccc2c(c1)C[C@H](C)N(C(=O)C#C[Si](C)(C)C)[C@H]2C12CC(NC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C27H38N2O4Si/c1-18-13-19-14-20(32-5)9-10-21(19)23(29(18)22(30)11-12-34(6,7)8)26-15-27(16-26,17-26)28-24(31)33-25(2,3)4/h9-10,14,18,23H,13,15-17H2,1-8H3,(H,28,31)/t18-,23+,26?,27?/m0/s1
InChIKeyYEWNJIVOJDEUAI-OJCDGPOLSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[(1S,3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]-2,2,2-trifluoroacetamide
CID 162226919
1-[(1R,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclobutyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 163932842
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-6-methoxy-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 171054148
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
tert-butyl N-[3-[hydroxy-(3-methoxyphenyl)methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155220792
1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617954
N-[3-[(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 97348886
1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171054000
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120552817
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 171054005) is tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is COc1ccc2c(c1)C[C@H](C)N(C(=O)C#C[Si](C)(C)C)[C@H]2C12CC(NC(=O)OC(C)(C)C)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is YEWNJIVOJDEUAI-OJCDGPOLSA-N. The full InChI is InChI=1S/C27H38N2O4Si/c1-18-13-19-14-20(32-5)9-10-21(19)23(29(18)22(30)11-12-34(6,7)8)26-15-27(16-26,17-26)28-24(31)33-25(2,3)4/h9-10,14,18,23H,13,15-17H2,1-8H3,(H,28,31)/t18-,23+,26?,27?/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 482.70 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S,3S)-6-methoxy-3-methyl-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 171054005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).