methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C11H12INO3 — CID 139684443

IUPACmethyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)c(I)c2CN1
InChIInChI=1S/C11H12INO3/c1-16-11(15)8-4-6-2-3-9(14)10(12)7(6)5-13-8/h2-3,8,13-14H,4-5H2,1H3/t8-/m0/s1
InChIKeyJJSDAFAQDQEJFF-QMMMGPOBSA-N
MW333.13 g/mol
LogP1.18
Rot. Bonds1

About methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 139684443) has the molecular formula C11H12INO3 and a molecular weight of 333.13 g/mol. Its IUPAC name is methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID139684443
Molecular FormulaC11H12INO3
Molecular Weight333.13 g/mol
Exact Mass332.99
IUPAC Namemethyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)c(I)c2CN1
InChIInChI=1S/C11H12INO3/c1-16-11(15)8-4-6-2-3-9(14)10(12)7(6)5-13-8/h2-3,8,13-14H,4-5H2,1H3/t8-/m0/s1
InChIKeyJJSDAFAQDQEJFF-QMMMGPOBSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 46872337
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
CID 59916130
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
methyl (6R)-2,3,4,5,6,7-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 86340649
methyl 6-chloro-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine-3-carboxylate
CID 160617582
(3R)-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355601
methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 45082153
methyl 7-hydroxy-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 57119337

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 139684443) is methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(O)c(I)c2CN1.
What is the InChIKey of methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is JJSDAFAQDQEJFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12INO3/c1-16-11(15)8-4-6-2-3-9(14)10(12)7(6)5-13-8/h2-3,8,13-14H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 333.13 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 139684443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).