tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H32N2O3 — CID 112721811

IUPACtert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNCc1cc2c(cc1OC)C(C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O3/c1-7-9-21-13-16-11-15-8-10-22(19(23)25-20(3,4)5)14(2)17(15)12-18(16)24-6/h11-12,14,21H,7-10,13H2,1-6H3
InChIKeyJQBOXTZIXQVAEK-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721811) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721811
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCNCc1cc2c(cc1OC)C(C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O3/c1-7-9-21-13-16-11-15-8-10-22(19(23)25-20(3,4)5)14(2)17(15)12-18(16)24-6/h11-12,14,21H,7-10,13H2,1-6H3
InChIKeyJQBOXTZIXQVAEK-UHFFFAOYSA-N
XLogP4.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91546876
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721650
2-[(1,2-diethyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methylamino]ethanol
CID 83957086
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 56641069
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721811) is tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCNCc1cc2c(cc1OC)C(C)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JQBOXTZIXQVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-7-9-21-13-16-11-15-8-10-22(19(23)25-20(3,4)5)14(2)17(15)12-18(16)24-6/h11-12,14,21H,7-10,13H2,1-6H3.
What are the key properties of tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).