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

C26H43BrN2O3 — CID 123658437

IUPAC2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide
SMILESCCOCC1c2cc(Br)c(OC)cc2CCN1CC(=O)N(CCC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C26H43BrN2O3/c1-9-26(6,7)12-14-29(25(3,4)5)24(30)17-28-13-11-19-15-23(31-8)21(27)16-20(19)22(28)18-32-10-2/h15-16,22H,9-14,17-18H2,1-8H3
InChIKeyZABSGKCEPZOHKJ-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.85
Rot. Bonds10

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

2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide (PubChem CID 123658437) has the molecular formula C26H43BrN2O3 and a molecular weight of 511.55 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-dimethylpentyl)acetamide.

Molecular Properties

Compound Name2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide
PubChem CID123658437
Molecular FormulaC26H43BrN2O3
Molecular Weight511.55 g/mol
Exact Mass510.25
IUPAC Name2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide
SMILESCCOCC1c2cc(Br)c(OC)cc2CCN1CC(=O)N(CCC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C26H43BrN2O3/c1-9-26(6,7)12-14-29(25(3,4)5)24(30)17-28-13-11-19-15-23(31-8)21(27)16-20(19)22(28)18-32-10-2/h15-16,22H,9-14,17-18H2,1-8H3
InChIKeyZABSGKCEPZOHKJ-UHFFFAOYSA-N
XLogP5.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-dimethylpentyl)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-dimethylpentyl)acetamide (CID 123658437) is 2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)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-dimethylpentyl)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-dimethylpentyl)acetamide is CCOCC1c2cc(Br)c(OC)cc2CCN1CC(=O)N(CCC(C)(C)CC)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-dimethylpentyl)acetamide?
The InChIKey is ZABSGKCEPZOHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BrN2O3/c1-9-26(6,7)12-14-29(25(3,4)5)24(30)17-28-13-11-19-15-23(31-8)21(27)16-20(19)22(28)18-32-10-2/h15-16,22H,9-14,17-18H2,1-8H3.
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-dimethylpentyl)acetamide?
2-[7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butyl-N-(3,3-dimethylpentyl)acetamide has a molecular weight of 511.55 g/mol, XLogP of 5.85, 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-dimethylpentyl)acetamide is sourced from PubChem (CID 123658437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).