methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C18H17I2NO3 — CID 46872337

IUPACmethyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(I)c(OCc3ccccc3)c(I)c2CN1
InChIInChI=1S/C18H17I2NO3/c1-23-18(22)15-8-12-7-14(19)17(16(20)13(12)9-21-15)24-10-11-5-3-2-4-6-11/h2-7,15,21H,8-10H2,1H3/t15-/m0/s1
InChIKeyMQZZDVQEBOBOBU-HNNXBMFYSA-N
MW549.15 g/mol
LogP3.66
Rot. Bonds4

About methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 46872337) has the molecular formula C18H17I2NO3 and a molecular weight of 549.15 g/mol. Its IUPAC name is methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID46872337
Molecular FormulaC18H17I2NO3
Molecular Weight549.15 g/mol
Exact Mass548.93
IUPAC Namemethyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(I)c(OCc3ccccc3)c(I)c2CN1
InChIInChI=1S/C18H17I2NO3/c1-23-18(22)15-8-12-7-14(19)17(16(20)13(12)9-21-15)24-10-11-5-3-2-4-6-11/h2-7,15,21H,8-10H2,1H3/t15-/m0/s1
InChIKeyMQZZDVQEBOBOBU-HNNXBMFYSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684443
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid
CID 134328120
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 46872337) is methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2cc(I)c(OCc3ccccc3)c(I)c2CN1.
What is the InChIKey of methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is MQZZDVQEBOBOBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17I2NO3/c1-23-18(22)15-8-12-7-14(19)17(16(20)13(12)9-21-15)24-10-11-5-3-2-4-6-11/h2-7,15,21H,8-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 549.15 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 46872337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).