2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid

C22H32N2O6 — CID 166598754

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid (PubChem CID 166598754) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
• PubChem CID: 166598754
• Molecular Formula: C22H32N2O6
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
• SMILES: C[C@]1(O)CC2(CCN(C(=O)CN3CCc4ccccc4C3)CC2)OC[C@@H]1O.O=CO
• InChI: InChI=1S/C21H30N2O4.CH2O2/c1-20(26)15-21(27-14-18(20)24)7-10-23(11-8-21)19(25)13-22-9-6-16-4-2-3-5-17(16)12-22;2-1-3/h2-5,18,24,26H,6-15H2,1H3;1H,(H,2,3)/t18-,20-;/m0./s1
• InChIKey: ZPSCWNAFPWUVEM-MKSBGGEFSA-N
• XLogP: 0.64
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
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 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid (CID 166598754) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid is C[C@]1(O)CC2(CCN(C(=O)CN3CCc4ccccc4C3)CC2)OC[C@@H]1O.O=CO.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid?

The InChIKey is ZPSCWNAFPWUVEM-MKSBGGEFSA-N. The full InChI is InChI=1S/C21H30N2O4.CH2O2/c1-20(26)15-21(27-14-18(20)24)7-10-23(11-8-21)19(25)13-22-9-6-16-4-2-3-5-17(16)12-22;2-1-3/h2-5,18,24,26H,6-15H2,1H3;1H,(H,2,3)/t18-,20-;/m0./s1.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid has a molecular weight of 420.51 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid is sourced from PubChem (CID 166598754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).