4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one

C18H30N2O4S — CID 66794827

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC(O)CC1
InChIInChI=1S/C18H30N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15,17,21H,1-4,6-14H2
InChIKeyXCXXBTNFKUHLQR-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.51
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one (PubChem CID 66794827) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
PubChem CID66794827
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC(O)CC1
InChIInChI=1S/C18H30N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15,17,21H,1-4,6-14H2
InChIKeyXCXXBTNFKUHLQR-UHFFFAOYSA-N
XLogP1.51
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one (CID 66794827) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCC(O)CC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one?
The InChIKey is XCXXBTNFKUHLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c21-17-8-10-19(11-9-17)18(22)6-3-13-25(23,24)20-12-7-15-4-1-2-5-16(15)14-20/h5,15,17,21H,1-4,6-14H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one has a molecular weight of 370.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).