methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H24N4O5 — CID 55370928

IUPACmethyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H24N4O5/c1-29-19-10-14-8-9-25(18(12-22(28)31-3)15(14)11-20(19)30-2)21(27)13-26-17-7-5-4-6-16(17)23-24-26/h4-7,10-11,18H,8-9,12-13H2,1-3H3
InChIKeyOLJGWYRDHYIQMO-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55370928) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID55370928
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H24N4O5/c1-29-19-10-14-8-9-25(18(12-22(28)31-3)15(14)11-20(19)30-2)21(27)13-26-17-7-5-4-6-16(17)23-24-26/h4-7,10-11,18H,8-9,12-13H2,1-3H3
InChIKeyOLJGWYRDHYIQMO-UHFFFAOYSA-N
XLogP2.14
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55542318
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55370928) is methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)Cn1nnc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is OLJGWYRDHYIQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-29-19-10-14-8-9-25(18(12-22(28)31-3)15(14)11-20(19)30-2)21(27)13-26-17-7-5-4-6-16(17)23-24-26/h4-7,10-11,18H,8-9,12-13H2,1-3H3.
What are the key properties of methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 424.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55370928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).