methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate

C22H21NO6 — CID 7292989

IUPACmethyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)o1
InChIInChI=1S/C22H21NO6/c1-26-22(25)20-7-6-17(29-20)13-28-21-14-27-18(10-19(21)24)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyZKSDFAHQRCOZSI-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.16
Rot. Bonds6

About methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate

methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate (PubChem CID 7292989) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
PubChem CID7292989
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)o1
InChIInChI=1S/C22H21NO6/c1-26-22(25)20-7-6-17(29-20)13-28-21-14-27-18(10-19(21)24)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14H,8-9,11-13H2,1H3
InChIKeyZKSDFAHQRCOZSI-UHFFFAOYSA-N
XLogP3.16
TPSA82.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51052335
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate (CID 7292989) is methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)o1.
What is the InChIKey of methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The InChIKey is ZKSDFAHQRCOZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-26-22(25)20-7-6-17(29-20)13-28-21-14-27-18(10-19(21)24)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14H,8-9,11-13H2,1H3.
What are the key properties of methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 7292989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).