1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C16H17IN2O2 — CID 10548754

IUPAC1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESNc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIInChI=1S/C16H17IN2O2/c17-12-5-9(1-2-13(12)18)6-14-11-8-16(21)15(20)7-10(11)3-4-19-14/h1-2,5,7-8,14,19-21H,3-4,6,18H2
InChIKeyQWTXDWOAXDXJFU-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.71
Rot. Bonds2

About 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 10548754) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID10548754
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESNc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIInChI=1S/C16H17IN2O2/c17-12-5-9(1-2-13(12)18)6-14-11-8-16(21)15(20)7-10(11)3-4-19-14/h1-2,5,7-8,14,19-21H,3-4,6,18H2
InChIKeyQWTXDWOAXDXJFU-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 10548754) is 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I.
What is the InChIKey of 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is QWTXDWOAXDXJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c17-12-5-9(1-2-13(12)18)6-14-11-8-16(21)15(20)7-10(11)3-4-19-14/h1-2,5,7-8,14,19-21H,3-4,6,18H2.
What are the key properties of 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 396.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-iodophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 10548754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).