1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one

C25H32N2O2Si — CID 155617954

About 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 155617954) has the molecular formula C25H32N2O2Si and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
• PubChem CID: 155617954
• Molecular Formula: C25H32N2O2Si
• Molecular Weight: 420.63 g/mol
• Exact Mass: 420.22
• IUPAC Name: 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
• SMILES: CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccccn2)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C25H32N2O2Si/c1-6-7-10-20-17-19-18-21(29-2)12-13-22(19)25(23-11-8-9-15-26-23)27(20)24(28)14-16-30(3,4)5/h8-9,11-13,15,18,20,25H,6-7,10,17H2,1-5H3/t20-,25+/m0/s1
• InChIKey: CTAWCSOUPLKHQR-NBGIEHNGSA-N
• XLogP: 5.00
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
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,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The IUPAC name of 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) is 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one.

What is the SMILES notation for 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The canonical SMILES for 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccccn2)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The InChIKey is CTAWCSOUPLKHQR-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H32N2O2Si/c1-6-7-10-20-17-19-18-21(29-2)12-13-22(19)25(23-11-8-9-15-26-23)27(20)24(28)14-16-30(3,4)5/h8-9,11-13,15,18,20,25H,6-7,10,17H2,1-5H3/t20-,25+/m0/s1.

What are the key properties of 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one?

1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 420.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 155617954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).