8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate

C22H25NO4 — CID 172834164

IUPAC8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-12-17-10-7-11-18(19(17)14-23)20(24)26-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3
InChIKeyVXRNUHWRGURMKV-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.34
Rot. Bonds3

About 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate

8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate (PubChem CID 172834164) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
PubChem CID172834164
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-12-17-10-7-11-18(19(17)14-23)20(24)26-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3
InChIKeyVXRNUHWRGURMKV-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129021433
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate (CID 172834164) is 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate is CC(C)(C)OC(=O)N1CCc2cccc(C(=O)OCc3ccccc3)c2C1.
What is the InChIKey of 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?
The InChIKey is VXRNUHWRGURMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-12-17-10-7-11-18(19(17)14-23)20(24)26-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3.
What are the key properties of 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate?
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate is sourced from PubChem (CID 172834164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).