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

C36H46N2O2Si — CID 163932842

About 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

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 (PubChem CID 163932842) has the molecular formula C36H46N2O2Si and a molecular weight of 566.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163932842
• Molecular Formula: C36H46N2O2Si
• Molecular Weight: 566.86 g/mol
• Exact Mass: 566.33
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)C[C@H](C1CCC1)N(C(=O)C#C[Si](C)(C)C)[C@@H]2c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C36H46N2O2Si/c1-40-31-12-13-32-29(19-31)20-33(27-6-5-7-27)38(34(39)14-15-41(2,3)4)35(32)28-8-10-30(11-9-28)37-36-21-24-16-25(22-36)18-26(17-24)23-36/h8-13,19,24-27,33,35,37H,5-7,16-18,20-23H2,1-4H3/t24?,25?,26?,33-,35-,36?/m1/s1
• InChIKey: RKDTWCBVRLJFNW-DZDLXESQSA-N
• XLogP: 7.60
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)C[C@H](C1CCC1)N(C(=O)C#C[Si](C)(C)C)[C@@H]2c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 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?

The InChIKey is RKDTWCBVRLJFNW-DZDLXESQSA-N. The full InChI is InChI=1S/C36H46N2O2Si/c1-40-31-12-13-32-29(19-31)20-33(27-6-5-7-27)38(34(39)14-15-41(2,3)4)35(32)28-8-10-30(11-9-28)37-36-21-24-16-25(22-36)18-26(17-24)23-36/h8-13,19,24-27,33,35,37H,5-7,16-18,20-23H2,1-4H3/t24?,25?,26?,33-,35-,36?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 566.86 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163932842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).