(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

C17H18I2N2O2 — CID 10168104

IUPAC(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1c(I)cc(C[C@H]2NCCc3cc(O)c(N)cc32)cc1I
InChIInChI=1S/C17H18I2N2O2/c1-23-17-12(18)4-9(5-13(17)19)6-15-11-8-14(20)16(22)7-10(11)2-3-21-15/h4-5,7-8,15,21-22H,2-3,6,20H2,1H3/t15-/m1/s1
InChIKeyQMEWTRXBIQXJLQ-OAHLLOKOSA-N
MW536.15 g/mol
LogP3.62
Rot. Bonds3

About (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 10168104) has the molecular formula C17H18I2N2O2 and a molecular weight of 536.15 g/mol. Its IUPAC name is (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID10168104
Molecular FormulaC17H18I2N2O2
Molecular Weight536.15 g/mol
Exact Mass535.95
IUPAC Name(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1c(I)cc(C[C@H]2NCCc3cc(O)c(N)cc32)cc1I
InChIInChI=1S/C17H18I2N2O2/c1-23-17-12(18)4-9(5-13(17)19)6-15-11-8-14(20)16(22)7-10(11)2-3-21-15/h4-5,7-8,15,21-22H,2-3,6,20H2,1H3/t15-/m1/s1
InChIKeyQMEWTRXBIQXJLQ-OAHLLOKOSA-N
XLogP3.62
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.15
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 10168104) is (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is COc1c(I)cc(C[C@H]2NCCc3cc(O)c(N)cc32)cc1I.
What is the InChIKey of (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is QMEWTRXBIQXJLQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18I2N2O2/c1-23-17-12(18)4-9(5-13(17)19)6-15-11-8-14(20)16(22)7-10(11)2-3-21-15/h4-5,7-8,15,21-22H,2-3,6,20H2,1H3/t15-/m1/s1.
What are the key properties of (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 536.15 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 10168104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).