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

C19H32N2O3S — CID 66794910

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 66794910) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
• PubChem CID: 66794910
• Molecular Formula: C19H32N2O3S
• Molecular Weight: 368.54 g/mol
• Exact Mass: 368.21
• IUPAC Name: 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
• SMILES: CC1CCN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)CC1
• InChI: InChI=1S/C19H32N2O3S/c1-16-8-11-20(12-9-16)19(22)7-4-14-25(23,24)21-13-10-17-5-2-3-6-18(17)15-21/h6,16-17H,2-5,7-15H2,1H3
• InChIKey: YIHFWEKTMBKBPK-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one?

The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one (CID 66794910) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-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-methylpiperidin-1-yl)butan-1-one?

The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)CCCS(=O)(=O)N2CCC3CCCC=C3C2)CC1.

What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one?

The InChIKey is YIHFWEKTMBKBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-16-8-11-20(12-9-16)19(22)7-4-14-25(23,24)21-13-10-17-5-2-3-6-18(17)15-21/h6,16-17H,2-5,7-15H2,1H3.

What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one?

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 368.54 g/mol, XLogP of 2.79, 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-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).