2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate

C16H20INO4 — CID 177368518

IUPAC2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cc(I)ccc21
InChIInChI=1S/C16H20INO4/c1-16(2,3)22-15(20)18-8-10-7-11(17)5-6-12(10)13(9-18)14(19)21-4/h5-7,13H,8-9H2,1-4H3
InChIKeyOQGZZNNGECGOST-UHFFFAOYSA-N
MW417.24 g/mol
LogP3.30
Rot. Bonds1

About 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate (PubChem CID 177368518) has the molecular formula C16H20INO4 and a molecular weight of 417.24 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate
PubChem CID177368518
Molecular FormulaC16H20INO4
Molecular Weight417.24 g/mol
Exact Mass417.04
IUPAC Name2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cc(I)ccc21
InChIInChI=1S/C16H20INO4/c1-16(2,3)22-15(20)18-8-10-7-11(17)5-6-12(10)13(9-18)14(19)21-4/h5-7,13H,8-9H2,1-4H3
InChIKeyOQGZZNNGECGOST-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 22466238
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
CID 71305662
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
CID 86680441
methyl 2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 82585281
tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
CID 146262194
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate (CID 177368518) is 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cc(I)ccc21.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate?
The InChIKey is OQGZZNNGECGOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO4/c1-16(2,3)22-15(20)18-8-10-7-11(17)5-6-12(10)13(9-18)14(19)21-4/h5-7,13H,8-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate has a molecular weight of 417.24 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 7-iodo-3,4-dihydro-1H-isoquinoline-2,4-dicarboxylate is sourced from PubChem (CID 177368518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).