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

C25H31NO6 — CID 5008618

IUPACmethyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)24(28)26-12-11-17-13-21(29-4)22(30-5)14-19(17)20(26)15-32-18-9-7-16(8-10-18)23(27)31-6/h7-10,13-14,20H,11-12,15H2,1-6H3
InChIKeyUXPWUVSVPNDJRH-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.04
Rot. Bonds6

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

methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 5008618) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID5008618
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namemethyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)24(28)26-12-11-17-13-21(29-4)22(30-5)14-19(17)20(26)15-32-18-9-7-16(8-10-18)23(27)31-6/h7-10,13-14,20H,11-12,15H2,1-6H3
InChIKeyUXPWUVSVPNDJRH-UHFFFAOYSA-N
XLogP4.04
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
methyl 4-[[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4252834
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
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
methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4584217
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 92907240
methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153403
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452
methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 5008618) is methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is UXPWUVSVPNDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)24(28)26-12-11-17-13-21(29-4)22(30-5)14-19(17)20(26)15-32-18-9-7-16(8-10-18)23(27)31-6/h7-10,13-14,20H,11-12,15H2,1-6H3.
What are the key properties of methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 441.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 5008618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).