tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H35NO7 — CID 56641069

IUPACtert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC[C@H]1c2cc(OC)c(OC(=O)C(C)(C)C)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO7/c1-23(2,3)21(27)31-19-13-15-11-12-25(22(28)32-24(4,5)6)17(9-10-20(26)30-8)16(15)14-18(19)29-7/h13-14,17H,9-12H2,1-8H3/t17-/m0/s1
InChIKeyVRCAYQXEXIWYEU-KRWDZBQOSA-N
MW449.54 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 56641069) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID56641069
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Nametert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC[C@H]1c2cc(OC)c(OC(=O)C(C)(C)C)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO7/c1-23(2,3)21(27)31-19-13-15-11-12-25(22(28)32-24(4,5)6)17(9-10-20(26)30-8)16(15)14-18(19)29-7/h13-14,17H,9-12H2,1-8H3/t17-/m0/s1
InChIKeyVRCAYQXEXIWYEU-KRWDZBQOSA-N
XLogP4.43
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
CID 71534266
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91546876
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 56641069) is tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)CC[C@H]1c2cc(OC)c(OC(=O)C(C)(C)C)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VRCAYQXEXIWYEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35NO7/c1-23(2,3)21(27)31-19-13-15-11-12-25(22(28)32-24(4,5)6)17(9-10-20(26)30-8)16(15)14-18(19)29-7/h13-14,17H,9-12H2,1-8H3/t17-/m0/s1.
What are the key properties of tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 56641069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).