3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C21H30N2O6S — CID 155346956

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 155346956) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• PubChem CID: 155346956
• Molecular Formula: C21H30N2O6S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.18
• IUPAC Name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• SMILES: CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCc3ccccc3C1)OC2=O.O=CO
• InChI: InChI=1S/C20H28N2O4S.CH2O2/c1-27(24,25)22-12-8-20(9-13-22)14-18(26-19(20)23)7-11-21-10-6-16-4-2-3-5-17(16)15-21;2-1-3/h2-5,18H,6-15H2,1H3;1H,(H,2,3)
• InChIKey: ZPLNOFRZHJHFEB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 155346956) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCc3ccccc3C1)OC2=O.O=CO.

What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The InChIKey is ZPLNOFRZHJHFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S.CH2O2/c1-27(24,25)22-12-8-20(9-13-22)14-18(26-19(20)23)7-11-21-10-6-16-4-2-3-5-17(16)15-21;2-1-3/h2-5,18H,6-15H2,1H3;1H,(H,2,3).

What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 438.55 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 155346956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).