methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C21H25BrN2O4 — CID 145098397

IUPACmethyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(Br)c(C(O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H25BrN2O4/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4/h5-9,20,26H,10-12H2,1-4H3
InChIKeySATSWFFZGMUQMX-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 145098397) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID145098397
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Namemethyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(Br)c(C(O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H25BrN2O4/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4/h5-9,20,26H,10-12H2,1-4H3
InChIKeySATSWFFZGMUQMX-UHFFFAOYSA-N
XLogP4.00
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 145098126
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 175047070
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
methyl 2-(5-methyl-2-pyridinyl)-1,3-dihydroisoindole-4-carboxylate
CID 160567230
methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 164591628
tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 170529718
methyl 2-[5-[1-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 140823778
methyl 2-(2-methylbut-3-yn-2-yl)-1,3-dihydroisoindole-4-carboxylate
CID 118283015
methyl 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 154613215
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
CID 175047090
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 145098397) is methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is SATSWFFZGMUQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4/h5-9,20,26H,10-12H2,1-4H3.
What are the key properties of methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 145098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).