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

C35H46N2O2Si — CID 171054148

About 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

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 (PubChem CID 171054148) has the molecular formula C35H46N2O2Si and a molecular weight of 554.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171054148
• Molecular Formula: C35H46N2O2Si
• Molecular Weight: 554.85 g/mol
• Exact Mass: 554.33
• IUPAC Name: 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
• SMILES: CCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C35H46N2O2Si/c1-6-7-30-19-28-20-31(39-2)12-13-32(28)34(37(30)33(38)14-15-40(3,4)5)27-8-10-29(11-9-27)36-35-21-24-16-25(22-35)18-26(17-24)23-35/h8-13,20,24-26,30,34,36H,6-7,16-19,21-23H2,1-5H3/t24?,25?,26?,30-,34-,35?/m0/s1
• InChIKey: CRJXSIBIVVUJRR-HWBLTXSRSA-N
• XLogP: 7.60
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.85
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-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-6-methoxy-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of 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?

The InChIKey is CRJXSIBIVVUJRR-HWBLTXSRSA-N. The full InChI is InChI=1S/C35H46N2O2Si/c1-6-7-30-19-28-20-31(39-2)12-13-32(28)34(37(30)33(38)14-15-40(3,4)5)27-8-10-29(11-9-27)36-35-21-24-16-25(22-35)18-26(17-24)23-35/h8-13,20,24-26,30,34,36H,6-7,16-19,21-23H2,1-5H3/t24?,25?,26?,30-,34-,35?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 554.85 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171054148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).