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

C81H107F3N6O11Si — CID 162226919

About 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

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 (PubChem CID 162226919) has the molecular formula C81H107F3N6O11Si and a molecular weight of 1425.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162226919
• Molecular Formula: C81H107F3N6O11Si
• Molecular Weight: 1425.86 g/mol
• Exact Mass: 1424.77
• IUPAC Name: 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
• SMILES: C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(NC(=O)C(F)(F)F)(C1)C2.C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(NC(=O)OC(C)(C)C)(C1)C2.CCCC[C@H]1Cc2cc(OC)ccc2[C@H](C23CC(NC(=O)OC(C)(C)C)(C2)C3)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C30H44N2O4Si.C27H36N2O4.C24H27F3N2O3/c1-9-10-11-22-16-21-17-23(35-5)12-13-24(21)26(32(22)25(33)14-15-37(6,7)8)29-18-30(19-29,20-29)31-27(34)36-28(2,3)4;1-7-9-10-19-13-18-14-20(32-6)11-12-21(18)23(29(19)22(30)8-2)26-15-27(16-26,17-26)28-24(31)33-25(3,4)5;1-4-6-7-16-10-15-11-17(32-3)8-9-18(15)20(29(16)19(30)5-2)22-12-23(13-22,14-22)28-21(31)24(25,26)27/h12-13,17,22,26H,9-11,16,18-20H2,1-8H3,(H,31,34);2,11-12,14,19,23H,7,9-10,13,15-17H2,1,3-6H3,(H,28,31);2,8-9,11,16,20H,4,6-7,10,12-14H2,1,3H3,(H,28,31)/t22-,26+,29?,30?;19-,23+,26?,27?;16-,20+,22?,23?/m000/s1
• InChIKey: ZUWRVRAHWBOJJO-CDOQEZSYSA-N
• XLogP: 14.68
• TPSA: 194.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.86
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(NC(=O)C(F)(F)F)(C1)C2.C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(NC(=O)OC(C)(C)C)(C1)C2.CCCC[C@H]1Cc2cc(OC)ccc2[C@H](C23CC(NC(=O)OC(C)(C)C)(C2)C3)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of 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?

The InChIKey is ZUWRVRAHWBOJJO-CDOQEZSYSA-N. The full InChI is InChI=1S/C30H44N2O4Si.C27H36N2O4.C24H27F3N2O3/c1-9-10-11-22-16-21-17-23(35-5)12-13-24(21)26(32(22)25(33)14-15-37(6,7)8)29-18-30(19-29,20-29)31-27(34)36-28(2,3)4;1-7-9-10-19-13-18-14-20(32-6)11-12-21(18)23(29(19)22(30)8-2)26-15-27(16-26,17-26)28-24(31)33-25(3,4)5;1-4-6-7-16-10-15-11-17(32-3)8-9-18(15)20(29(16)19(30)5-2)22-12-23(13-22,14-22)28-21(31)24(25,26)27/h12-13,17,22,26H,9-11,16,18-20H2,1-8H3,(H,31,34);2,11-12,14,19,23H,7,9-10,13,15-17H2,1,3-6H3,(H,28,31);2,8-9,11,16,20H,4,6-7,10,12-14H2,1,3H3,(H,28,31)/t22-,26+,29?,30?;19-,23+,26?,27?;16-,20+,22?,23?/m000/s1.

What are the key properties of 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?

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 has a molecular weight of 1425.86 g/mol, XLogP of 14.68, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162226919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).