tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H47NO6 — CID 54768333

About tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 54768333) has the molecular formula C29H47NO6 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 54768333
• Molecular Formula: C29H47NO6
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.34
• IUPAC Name: tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCCCCCCC(=O)OCCC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H47NO6/c1-7-8-9-10-11-12-13-16-27(31)35-19-14-15-24-23-21-26(34-6)25(33-5)20-22(23)17-18-30(24)28(32)36-29(2,3)4/h20-21,24H,7-19H2,1-6H3/t24-/m0/s1
• InChIKey: MISDDIHICYTTQL-DEOSSOPVSA-N
• XLogP: 7.00
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 54768333) is tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCCCCCCC(=O)OCCC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MISDDIHICYTTQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H47NO6/c1-7-8-9-10-11-12-13-16-27(31)35-19-14-15-24-23-21-26(34-6)25(33-5)20-22(23)17-18-30(24)28(32)36-29(2,3)4/h20-21,24H,7-19H2,1-6H3/t24-/m0/s1.

What are the key properties of tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 505.70 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).