[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate

C25H33NO4 — CID 71534266

IUPAC[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CC[C@H]2c3cc(OC)c(OC(=O)C(C)(C)C)cc3CCN2C)cc1
InChIInChI=1S/C25H33NO4/c1-25(2,3)24(27)30-23-15-18-13-14-26(4)21(20(18)16-22(23)29-6)12-9-17-7-10-19(28-5)11-8-17/h7-8,10-11,15-16,21H,9,12-14H2,1-6H3/t21-/m0/s1
InChIKeyBVINXFJCCUZQPR-NRFANRHFSA-N
MW411.54 g/mol
LogP4.82
Rot. Bonds6

About [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate

[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate (PubChem CID 71534266) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
PubChem CID71534266
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CC[C@H]2c3cc(OC)c(OC(=O)C(C)(C)C)cc3CCN2C)cc1
InChIInChI=1S/C25H33NO4/c1-25(2,3)24(27)30-23-15-18-13-14-26(4)21(20(18)16-22(23)29-6)12-9-17-7-10-19(28-5)11-8-17/h7-8,10-11,15-16,21H,9,12-14H2,1-6H3/t21-/m0/s1
InChIKeyBVINXFJCCUZQPR-NRFANRHFSA-N
XLogP4.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate (CID 71534266) is [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate is COc1ccc(CC[C@H]2c3cc(OC)c(OC(=O)C(C)(C)C)cc3CCN2C)cc1.
What is the InChIKey of [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate?
The InChIKey is BVINXFJCCUZQPR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33NO4/c1-25(2,3)24(27)30-23-15-18-13-14-26(4)21(20(18)16-22(23)29-6)12-9-17-7-10-19(28-5)11-8-17/h7-8,10-11,15-16,21H,9,12-14H2,1-6H3/t21-/m0/s1.
What are the key properties of [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate?
[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate has a molecular weight of 411.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71534266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).