2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide

C27H41BrN2O3 — CID 58124836

About 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide

2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide (PubChem CID 58124836) has the molecular formula C27H41BrN2O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide
• PubChem CID: 58124836
• Molecular Formula: C27H41BrN2O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide
• SMILES: C#CCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1COCC)C(C)(C)C
• InChI: InChI=1S/C27H41BrN2O3/c1-9-12-27(6,7)13-15-30(26(3,4)5)25(31)18-29-14-11-20-16-24(32-8)22(28)17-21(20)23(29)19-33-10-2/h1,16-17,23H,10-15,18-19H2,2-8H3
• InChIKey: VYNRAMVFAYJJCL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide?

The IUPAC name of 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide (CID 58124836) is 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide.

What is the SMILES notation for 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide?

The canonical SMILES for 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide is C#CCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1COCC)C(C)(C)C.

What is the InChIKey of 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide?

The InChIKey is VYNRAMVFAYJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BrN2O3/c1-9-12-27(6,7)13-15-30(26(3,4)5)25(31)18-29-14-11-20-16-24(32-8)22(28)17-21(20)23(29)19-33-10-2/h1,16-17,23H,10-15,18-19H2,2-8H3.

What are the key properties of 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide?

2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide has a molecular weight of 521.54 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide is sourced from PubChem (CID 58124836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).