1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one

C27H29NO2 — CID 141355322

IUPAC1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
SMILESCOc1cccc(C2c3ccccc3CCN2Cc2ccccc2C(=O)C(C)C)c1
InChIInChI=1S/C27H29NO2/c1-19(2)27(29)25-14-7-5-10-22(25)18-28-16-15-20-9-4-6-13-24(20)26(28)21-11-8-12-23(17-21)30-3/h4-14,17,19,26H,15-16,18H2,1-3H3
InChIKeyFWPSOWWVAQFGLJ-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.68
Rot. Bonds6

About 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one

1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one (PubChem CID 141355322) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
PubChem CID141355322
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
SMILESCOc1cccc(C2c3ccccc3CCN2Cc2ccccc2C(=O)C(C)C)c1
InChIInChI=1S/C27H29NO2/c1-19(2)27(29)25-14-7-5-10-22(25)18-28-16-15-20-9-4-6-13-24(20)26(28)21-11-8-12-23(17-21)30-3/h4-14,17,19,26H,15-16,18H2,1-3H3
InChIKeyFWPSOWWVAQFGLJ-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one with MolForge

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Related Compounds

propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 141355306
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 138974772
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 46976978
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(1R)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92626491
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid
CID 129455847
N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849841
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-phenylpropanamide
CID 42859686
2-[2-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77097604
2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one (CID 141355322) is 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one is COc1cccc(C2c3ccccc3CCN2Cc2ccccc2C(=O)C(C)C)c1.
What is the InChIKey of 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one?
The InChIKey is FWPSOWWVAQFGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-19(2)27(29)25-14-7-5-10-22(25)18-28-16-15-20-9-4-6-13-24(20)26(28)21-11-8-12-23(17-21)30-3/h4-14,17,19,26H,15-16,18H2,1-3H3.
What are the key properties of 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one?
1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one has a molecular weight of 399.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 141355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).