methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

C21H24N2O6S — CID 91949848

IUPACmethyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)o1
InChIInChI=1S/C21H24N2O6S/c1-28-21(25)18-6-7-19(29-18)30(26,27)23-12-9-16(10-13-23)20(24)22-11-8-15-4-2-3-5-17(15)14-22/h2-7,16H,8-14H2,1H3
InChIKeyINYBWGUZJAFCSZ-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.05
Rot. Bonds4

About methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 91949848) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID91949848
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Namemethyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)o1
InChIInChI=1S/C21H24N2O6S/c1-28-21(25)18-6-7-19(29-18)30(26,27)23-12-9-16(10-13-23)20(24)22-11-8-15-4-2-3-5-17(15)14-22/h2-7,16H,8-14H2,1H3
InChIKeyINYBWGUZJAFCSZ-UHFFFAOYSA-N
XLogP2.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 91949851
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
5-[4-(3-methylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184796
5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120552103
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 20858470
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 91949848) is methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)o1.
What is the InChIKey of methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is INYBWGUZJAFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-28-21(25)18-6-7-19(29-18)30(26,27)23-12-9-16(10-13-23)20(24)22-11-8-15-4-2-3-5-17(15)14-22/h2-7,16H,8-14H2,1H3.
What are the key properties of methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 91949848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).