methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C30H33NO6 — CID 4584217

IUPACmethyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C30H33NO6/c1-5-24(20-9-7-6-8-10-20)29(32)31-16-15-22-17-27(34-2)28(35-3)18-25(22)26(31)19-37-23-13-11-21(12-14-23)30(33)36-4/h6-14,17-18,24,26H,5,15-16,19H2,1-4H3
InChIKeyVFVMUGKHFFJMLV-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.19
Rot. Bonds9

About methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 4584217) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID4584217
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Namemethyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C30H33NO6/c1-5-24(20-9-7-6-8-10-20)29(32)31-16-15-22-17-27(34-2)28(35-3)18-25(22)26(31)19-37-23-13-11-21(12-14-23)30(33)36-4/h6-14,17-18,24,26H,5,15-16,19H2,1-4H3
InChIKeyVFVMUGKHFFJMLV-UHFFFAOYSA-N
XLogP5.19
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 4-[[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4252834
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 43948876
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
methyl 4-[[2-[(2-ethyl-6-methylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3355868
methyl 4-[[6,7-dimethoxy-2-[(4-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5063619
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 4584217) is methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is VFVMUGKHFFJMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-5-24(20-9-7-6-8-10-20)29(32)31-16-15-22-17-27(34-2)28(35-3)18-25(22)26(31)19-37-23-13-11-21(12-14-23)30(33)36-4/h6-14,17-18,24,26H,5,15-16,19H2,1-4H3.
What are the key properties of methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 503.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 4584217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).