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

C21H23N3O5S — CID 29233276

IUPACmethyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C21H23N3O5S/c1-26-17-8-13-4-6-24(11-19-22-21(23-29-19)14-5-7-30-12-14)16(10-20(25)28-3)15(13)9-18(17)27-2/h5,7-9,12,16H,4,6,10-11H2,1-3H3/t16-/m1/s1
InChIKeyRLGZUEMBTDFUOI-MRXNPFEDSA-N
MW429.50 g/mol
LogP3.48
Rot. Bonds7

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

methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 29233276) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID29233276
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C21H23N3O5S/c1-26-17-8-13-4-6-24(11-19-22-21(23-29-19)14-5-7-30-12-14)16(10-20(25)28-3)15(13)9-18(17)27-2/h5,7-9,12,16H,4,6,10-11H2,1-3H3/t16-/m1/s1
InChIKeyRLGZUEMBTDFUOI-MRXNPFEDSA-N
XLogP3.48
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl (2R)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
CID 79835245
(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 120753345
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole;hydrochloride
CID 119916365
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 99879009
1-[(2R)-2-[(2S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95319673
2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443177
N,N-dimethyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 71943818
3-methyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072199
[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90642728
(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 29233276) is methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(-c2ccsc2)no1.
What is the InChIKey of methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is RLGZUEMBTDFUOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-26-17-8-13-4-6-24(11-19-22-21(23-29-19)14-5-7-30-12-14)16(10-20(25)28-3)15(13)9-18(17)27-2/h5,7-9,12,16H,4,6,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 429.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-6,7-dimethoxy-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 29233276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).