7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one

C24H23BrN2O3 — CID 166572592

IUPAC7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccnc(CN2CCc3c(OCc4ccccc4)cc(CBr)cc3C2=O)c1
InChIInChI=1S/C24H23BrN2O3/c1-29-20-7-9-26-19(13-20)15-27-10-8-21-22(24(27)28)11-18(14-25)12-23(21)30-16-17-5-3-2-4-6-17/h2-7,9,11-13H,8,10,14-16H2,1H3
InChIKeyDTNZJPJPRDVCGI-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.76
Rot. Bonds7

About 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one

7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 166572592) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID166572592
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccnc(CN2CCc3c(OCc4ccccc4)cc(CBr)cc3C2=O)c1
InChIInChI=1S/C24H23BrN2O3/c1-29-20-7-9-26-19(13-20)15-27-10-8-21-22(24(27)28)11-18(14-25)12-23(21)30-16-17-5-3-2-4-6-17/h2-7,9,11-13H,8,10,14-16H2,1H3
InChIKeyDTNZJPJPRDVCGI-UHFFFAOYSA-N
XLogP4.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 166572570
2-[(2-methylphenyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2152225
7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118572054
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2152027
2-ethyl-4-phenylmethoxypyridine
CID 130153338
5-[(4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152142
1-[(4-methoxy-2-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 39331813
1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
CID 90395251
(2R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-methyl-2-phenylpiperazine
CID 124742417

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one (CID 166572592) is 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one is COc1ccnc(CN2CCc3c(OCc4ccccc4)cc(CBr)cc3C2=O)c1.
What is the InChIKey of 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is DTNZJPJPRDVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-29-20-7-9-26-19(13-20)15-27-10-8-21-22(24(27)28)11-18(14-25)12-23(21)30-16-17-5-3-2-4-6-17/h2-7,9,11-13H,8,10,14-16H2,1H3.
What are the key properties of 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 467.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).