3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone

C22H31N3O5S — CID 3244710

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H31N3O5S/c26-21(23-10-5-18-3-1-2-4-20(18)17-23)19-6-11-24(12-7-19)31(27,28)25-13-8-22(9-14-25)29-15-16-30-22/h1-4,19H,5-17H2
InChIKeyZSUVPWMXUPSPHK-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.37
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 3244710) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID3244710
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H31N3O5S/c26-21(23-10-5-18-3-1-2-4-20(18)17-23)19-6-11-24(12-7-19)31(27,28)25-13-8-22(9-14-25)29-15-16-30-22/h1-4,19H,5-17H2
InChIKeyZSUVPWMXUPSPHK-UHFFFAOYSA-N
XLogP1.37
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (CID 3244710) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is ZSUVPWMXUPSPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c26-21(23-10-5-18-3-1-2-4-20(18)17-23)19-6-11-24(12-7-19)31(27,28)25-13-8-22(9-14-25)29-15-16-30-22/h1-4,19H,5-17H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 3244710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).