2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C23H27NO6 — CID 146505575

IUPAC2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-13-16-10-11-19(25)20(17(16)12-18(24)21(26)28-4)29-14-15-8-6-5-7-9-15/h5-11,18,25H,12-14H2,1-4H3
InChIKeyJFLIHKQNMBFIOF-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.81
Rot. Bonds4

About 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 146505575) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID146505575
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-13-16-10-11-19(25)20(17(16)12-18(24)21(26)28-4)29-14-15-8-6-5-7-9-15/h5-11,18,25H,12-14H2,1-4H3
InChIKeyJFLIHKQNMBFIOF-UHFFFAOYSA-N
XLogP3.81
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 68715090
(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158984380
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 146505575) is 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)C1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is JFLIHKQNMBFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-13-16-10-11-19(25)20(17(16)12-18(24)21(26)28-4)29-14-15-8-6-5-7-9-15/h5-11,18,25H,12-14H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 146505575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).