3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C26H29NO6 — CID 68715090

IUPAC3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C=Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H29NO6/c1-26(2,3)33-25(30)27-16-21-14-18(11-13-23(28)31-4)10-12-20(21)15-22(27)24(29)32-17-19-8-6-5-7-9-19/h5-14,22H,15-17H2,1-4H3/t22-/m0/s1
InChIKeyPBEVOWUOJJSHFP-QFIPXVFZSA-N
MW451.52 g/mol
LogP4.28
Rot. Bonds5

About 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 68715090) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID68715090
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)C=Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H29NO6/c1-26(2,3)33-25(30)27-16-21-14-18(11-13-23(28)31-4)10-12-20(21)15-22(27)24(29)32-17-19-8-6-5-7-9-19/h5-14,22H,15-17H2,1-4H3/t22-/m0/s1
InChIKeyPBEVOWUOJJSHFP-QFIPXVFZSA-N
XLogP4.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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 (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 146505575
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 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) is 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)C=Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is PBEVOWUOJJSHFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29NO6/c1-26(2,3)33-25(30)27-16-21-14-18(11-13-23(28)31-4)10-12-20(21)15-22(27)24(29)32-17-19-8-6-5-7-9-19/h5-14,22H,15-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 68715090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).