[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane

C27H45NO3Si — CID 42612714

About [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane

[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane (PubChem CID 42612714) has the molecular formula C27H45NO3Si and a molecular weight of 459.75 g/mol. Its IUPAC name is [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 42612714
• Molecular Formula: C27H45NO3Si
• Molecular Weight: 459.75 g/mol
• Exact Mass: 459.32
• IUPAC Name: [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane
• SMILES: C=CCC[C@@]12c3cc(OC)c(OC)cc3CCN1CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C27H45NO3Si/c1-10-11-14-27-23-18-25(30-9)24(29-8)17-22(23)12-15-28(27)16-13-26(27)31-32(19(2)3,20(4)5)21(6)7/h10,17-21,26H,1,11-16H2,2-9H3/t26-,27-/m0/s1
• InChIKey: CDALNUBPLZEEAR-SVBPBHIXSA-N
• XLogP: 6.69
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane (CID 42612714) is [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane is C=CCC[C@@]12c3cc(OC)c(OC)cc3CCN1CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is CDALNUBPLZEEAR-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H45NO3Si/c1-10-11-14-27-23-18-25(30-9)24(29-8)17-22(23)12-15-28(27)16-13-26(27)31-32(19(2)3,20(4)5)21(6)7/h10,17-21,26H,1,11-16H2,2-9H3/t26-,27-/m0/s1.

What are the key properties of [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane?

[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 459.75 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 42612714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).