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

C20H34N2O3S — CID 66794828

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H34N2O3S/c1-16-12-17(2)14-21(13-16)20(23)8-5-11-26(24,25)22-10-9-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3
InChIKeyMCVJYYIFVCMIOS-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.03
Rot. Bonds5

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one (PubChem CID 66794828) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
PubChem CID66794828
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
SMILESCC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H34N2O3S/c1-16-12-17(2)14-21(13-16)20(23)8-5-11-26(24,25)22-10-9-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3
InChIKeyMCVJYYIFVCMIOS-UHFFFAOYSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one (CID 66794828) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one is CC1CC(C)CN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
The InChIKey is MCVJYYIFVCMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-16-12-17(2)14-21(13-16)20(23)8-5-11-26(24,25)22-10-9-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one has a molecular weight of 382.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-(3,5-dimethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).