5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol

C66H81N3O10 — CID 158234791

About 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol

5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol (PubChem CID 158234791) has the molecular formula C66H81N3O10 and a molecular weight of 1076.38 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
• PubChem CID: 158234791
• Molecular Formula: C66H81N3O10
• Molecular Weight: 1076.38 g/mol
• Exact Mass: 1075.59
• IUPAC Name: 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
• SMILES: COc1ccc(C[C@H]2c3ccc(C)cc3CC[N@+]2([O-])CC2CC2)cc1O.COc1ccc(C[C@H]2c3ccc(C)cc3CC[N@@+]2([O-])CC2CC2)cc1O.[O-][N@+]1(CC2CC2)CCc2cc(CO)ccc2[C@H]1Cc1ccc(CO)c(O)c1
• InChI: InChI=1S/C22H27NO4.2C22H27NO3/c24-13-17-4-6-20-18(9-17)7-8-23(27,12-15-1-2-15)21(20)10-16-3-5-19(14-25)22(26)11-16;2*1-15-3-7-19-18(11-15)9-10-23(25,14-16-4-5-16)20(19)12-17-6-8-22(26-2)21(24)13-17/h3-6,9,11,15,21,24-26H,1-2,7-8,10,12-14H2;2*3,6-8,11,13,16,20,24H,4-5,9-10,12,14H2,1-2H3/t21-,23+;20-,23+;20-,23-/m100/s1
• InChIKey: GEVDQLRQNIYJLL-ANFNJURRSA-N
• XLogP: 11.49
• TPSA: 188.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.38
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?

The IUPAC name of 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol (CID 158234791) is 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol.

What is the SMILES notation for 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?

The canonical SMILES for 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol is COc1ccc(C[C@H]2c3ccc(C)cc3CC[N@+]2([O-])CC2CC2)cc1O.COc1ccc(C[C@H]2c3ccc(C)cc3CC[N@@+]2([O-])CC2CC2)cc1O.[O-][N@+]1(CC2CC2)CCc2cc(CO)ccc2[C@H]1Cc1ccc(CO)c(O)c1.

What is the InChIKey of 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?

The InChIKey is GEVDQLRQNIYJLL-ANFNJURRSA-N. The full InChI is InChI=1S/C22H27NO4.2C22H27NO3/c24-13-17-4-6-20-18(9-17)7-8-23(27,12-15-1-2-15)21(20)10-16-3-5-19(14-25)22(26)11-16;2*1-15-3-7-19-18(11-15)9-10-23(25,14-16-4-5-16)20(19)12-17-6-8-22(26-2)21(24)13-17/h3-6,9,11,15,21,24-26H,1-2,7-8,10,12-14H2;2*3,6-8,11,13,16,20,24H,4-5,9-10,12,14H2,1-2H3/t21-,23+;20-,23+;20-,23-/m100/s1.

What are the key properties of 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?

5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol has a molecular weight of 1076.38 g/mol, XLogP of 11.49, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 158234791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).