N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

C24H29BrN2O2 — CID 118940250

IUPACN-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCC4CC4)c3Br)C2)cc1
InChIInChI=1S/C24H29BrN2O2/c1-16(26-17(2)28)20-7-5-18(6-8-20)13-27-12-11-22-21(14-27)9-10-23(24(22)25)29-15-19-3-4-19/h5-10,16,19H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyQJRDDBBVKLDMJW-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.99
Rot. Bonds7

About N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide

N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (PubChem CID 118940250) has the molecular formula C24H29BrN2O2 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
PubChem CID118940250
Molecular FormulaC24H29BrN2O2
Molecular Weight457.41 g/mol
Exact Mass456.14
IUPAC NameN-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCC4CC4)c3Br)C2)cc1
InChIInChI=1S/C24H29BrN2O2/c1-16(26-17(2)28)20-7-5-18(6-8-20)13-27-12-11-22-21(14-27)9-10-23(24(22)25)29-15-19-3-4-19/h5-10,16,19H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyQJRDDBBVKLDMJW-UHFFFAOYSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide (CID 118940250) is N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(CN2CCc3c(ccc(OCC4CC4)c3Br)C2)cc1.
What is the InChIKey of N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
The InChIKey is QJRDDBBVKLDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O2/c1-16(26-17(2)28)20-7-5-18(6-8-20)13-27-12-11-22-21(14-27)9-10-23(24(22)25)29-15-19-3-4-19/h5-10,16,19H,3-4,11-15H2,1-2H3,(H,26,28).
What are the key properties of N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide?
N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide has a molecular weight of 457.41 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).