methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H29N3O5 — CID 55542318

IUPACmethyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCn1nc(C)cc1C
InChIInChI=1S/C22H29N3O5/c1-14-10-15(2)25(23-14)9-7-21(26)24-8-6-16-11-19(28-3)20(29-4)12-17(16)18(24)13-22(27)30-5/h10-12,18H,6-9,13H2,1-5H3
InChIKeyZCBOLTGLRHZNAQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.60
Rot. Bonds7

About methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55542318) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID55542318
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCn1nc(C)cc1C
InChIInChI=1S/C22H29N3O5/c1-14-10-15(2)25(23-14)9-7-21(26)24-8-6-16-11-19(28-3)20(29-4)12-17(16)18(24)13-22(27)30-5/h10-12,18H,6-9,13H2,1-5H3
InChIKeyZCBOLTGLRHZNAQ-UHFFFAOYSA-N
XLogP2.60
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55429503
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
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-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55370928
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[2-(4-ethyl-5-methylthiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330375
methyl 2-[(1S)-2-(4-ethyl-5-methylthiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 95258689
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55542318) is methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCn1nc(C)cc1C.
What is the InChIKey of methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ZCBOLTGLRHZNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14-10-15(2)25(23-14)9-7-21(26)24-8-6-16-11-19(28-3)20(29-4)12-17(16)18(24)13-22(27)30-5/h10-12,18H,6-9,13H2,1-5H3.
What are the key properties of methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55542318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).