(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

C17H18ClI2NO3 — CID 10166900

About (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (PubChem CID 10166900) has the molecular formula C17H18ClI2NO3 and a molecular weight of 573.60 g/mol. Its IUPAC name is (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

Molecular Properties

• Compound Name: (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
• PubChem CID: 10166900
• Molecular Formula: C17H18ClI2NO3
• Molecular Weight: 573.60 g/mol
• Exact Mass: 572.91
• IUPAC Name: (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
• SMILES: COc1c(I)cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1I.Cl
• InChI: InChI=1S/C17H17I2NO3.ClH/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14;/h4-5,7-8,14,20-22H,2-3,6H2,1H3;1H/t14-;/m1./s1
• InChIKey: VKQAZCXTLGMRLB-PFEQFJNWSA-N
• XLogP: 4.17
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?

The IUPAC name of (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (CID 10166900) is (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

What is the SMILES notation for (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?

The canonical SMILES for (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is COc1c(I)cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1I.Cl.

What is the InChIKey of (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?

The InChIKey is VKQAZCXTLGMRLB-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H17I2NO3.ClH/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14;/h4-5,7-8,14,20-22H,2-3,6H2,1H3;1H/t14-;/m1./s1.

What are the key properties of (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?

(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride has a molecular weight of 573.60 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is sourced from PubChem (CID 10166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).