[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C29H29NO2 — CID 118219608

IUPAC[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCc1ccc(OC[C@@H]2CC3=CCCC=C3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H29NO2/c1-2-21-14-16-26(17-15-21)32-20-25-18-23-9-3-4-10-24(23)19-30(25)29(31)28-13-7-11-22-8-5-6-12-27(22)28/h5-17,25H,2-4,18-20H2,1H3/t25-/m0/s1
InChIKeyAXZYNTGETVXKNM-VWLOTQADSA-N
MW423.56 g/mol
LogP6.34
Rot. Bonds5

About [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 118219608) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID118219608
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCc1ccc(OC[C@@H]2CC3=CCCC=C3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H29NO2/c1-2-21-14-16-26(17-15-21)32-20-25-18-23-9-3-4-10-24(23)19-30(25)29(31)28-13-7-11-22-8-5-6-12-27(22)28/h5-17,25H,2-4,18-20H2,1H3/t25-/m0/s1
InChIKeyAXZYNTGETVXKNM-VWLOTQADSA-N
XLogP6.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone with MolForge

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Related Compounds

[3-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70694153
[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123486085
naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123937571
[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123703793
naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 144882573
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685793
[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 123968170
[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
CID 123521848
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535864
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
CID 118219504
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 24546594
[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 118219448

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 118219608) is [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CCc1ccc(OC[C@@H]2CC3=CCCC=C3CN2C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is AXZYNTGETVXKNM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29NO2/c1-2-21-14-16-26(17-15-21)32-20-25-18-23-9-3-4-10-24(23)19-30(25)29(31)28-13-7-11-22-8-5-6-12-27(22)28/h5-17,25H,2-4,18-20H2,1H3/t25-/m0/s1.
What are the key properties of [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 423.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-ethylphenoxy)methyl]-3,4,6,7-tetrahydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 118219608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).