4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide

C23H23BrN2O2 — CID 11235994

IUPAC4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12
InChIInChI=1S/C23H23BrN2O2/c1-28-22-19-9-5-4-8-18(19)21(24)14-20(22)23(27)25-11-13-26-12-10-16-6-2-3-7-17(16)15-26/h2-9,14H,10-13,15H2,1H3,(H,25,27)
InChIKeyLQOYFQQIZFEVDY-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.40
Rot. Bonds5

About 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 11235994) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID11235994
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12
InChIInChI=1S/C23H23BrN2O2/c1-28-22-19-9-5-4-8-18(19)21(24)14-20(22)23(27)25-11-13-26-12-10-16-6-2-3-7-17(16)15-26/h2-9,14H,10-13,15H2,1H3,(H,25,27)
InChIKeyLQOYFQQIZFEVDY-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide (CID 11235994) is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is LQOYFQQIZFEVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-28-22-19-9-5-4-8-18(19)21(24)14-20(22)23(27)25-11-13-26-12-10-16-6-2-3-7-17(16)15-26/h2-9,14H,10-13,15H2,1H3,(H,25,27).
What are the key properties of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide?
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 439.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 11235994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).