2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one

C26H34N2O5S — CID 167524996

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one
SMILESCC(Oc1coc(CN2CCc3ccccc3C2)cc1=O)C1CC2(CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C26H34N2O5S/c1-19(22-14-26(15-22)8-11-28(12-9-26)34(2,30)31)33-25-18-32-23(13-24(25)29)17-27-10-7-20-5-3-4-6-21(20)16-27/h3-6,13,18-19,22H,7-12,14-17H2,1-2H3
InChIKeyUMJBBQALVFTGHY-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.42
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one (PubChem CID 167524996) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one
PubChem CID167524996
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one
SMILESCC(Oc1coc(CN2CCc3ccccc3C2)cc1=O)C1CC2(CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C26H34N2O5S/c1-19(22-14-26(15-22)8-11-28(12-9-26)34(2,30)31)33-25-18-32-23(13-24(25)29)17-27-10-7-20-5-3-4-6-21(20)16-27/h3-6,13,18-19,22H,7-12,14-17H2,1-2H3
InChIKeyUMJBBQALVFTGHY-UHFFFAOYSA-N
XLogP3.42
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one (CID 167524996) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one is CC(Oc1coc(CN2CCc3ccccc3C2)cc1=O)C1CC2(CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one?
The InChIKey is UMJBBQALVFTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-19(22-14-26(15-22)8-11-28(12-9-26)34(2,30)31)33-25-18-32-23(13-24(25)29)17-27-10-7-20-5-3-4-6-21(20)16-27/h3-6,13,18-19,22H,7-12,14-17H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one has a molecular weight of 486.63 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[1-(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]pyran-4-one is sourced from PubChem (CID 167524996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).