N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide

C29H34N2O4 — CID 93149524

IUPACN-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
SMILESCOc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C29H34N2O4/c1-19-9-6-7-12-24(19)29(32)30-20(2)28-25-17-27(35-5)26(34-4)16-22(25)13-14-31(28)18-21-10-8-11-23(15-21)33-3/h6-12,15-17,20,28H,13-14,18H2,1-5H3,(H,30,32)/t20-,28-/m1/s1
InChIKeyZJXOVCGGJLJHML-PIIWDFAUSA-N
MW474.60 g/mol
LogP4.94
Rot. Bonds8

About N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide

N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide (PubChem CID 93149524) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
PubChem CID93149524
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
SMILESCOc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C29H34N2O4/c1-19-9-6-7-12-24(19)29(32)30-20(2)28-25-17-27(35-5)26(34-4)16-22(25)13-14-31(28)18-21-10-8-11-23(15-21)33-3/h6-12,15-17,20,28H,13-14,18H2,1-5H3,(H,30,32)/t20-,28-/m1/s1
InChIKeyZJXOVCGGJLJHML-PIIWDFAUSA-N
XLogP4.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826152
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
CID 42826158
N-[(1S)-1-[(1S)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 98688522
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826127
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826179

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide (CID 93149524) is N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide is COc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2C)c1.
What is the InChIKey of N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?
The InChIKey is ZJXOVCGGJLJHML-PIIWDFAUSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-9-6-7-12-24(19)29(32)30-20(2)28-25-17-27(35-5)26(34-4)16-22(25)13-14-31(28)18-21-10-8-11-23(15-21)33-3/h6-12,15-17,20,28H,13-14,18H2,1-5H3,(H,30,32)/t20-,28-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 474.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 93149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).