2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C20H21BrN2O4 — CID 86681272

IUPAC2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-20(2,3)27-19(26)17-15(21)7-8-16(22-17)23-10-9-12-5-4-6-13(18(24)25)14(12)11-23/h4-8H,9-11H2,1-3H3,(H,24,25)
InChIKeyOMLYWCCGPJDOKT-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.06
Rot. Bonds3

About 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 86681272) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID86681272
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-20(2,3)27-19(26)17-15(21)7-8-16(22-17)23-10-9-12-5-4-6-13(18(24)25)14(12)11-23/h4-8H,9-11H2,1-3H3,(H,24,25)
InChIKeyOMLYWCCGPJDOKT-UHFFFAOYSA-N
XLogP4.06
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 86681272) is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)O)c3C2)ccc1Br.
What is the InChIKey of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is OMLYWCCGPJDOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-20(2,3)27-19(26)17-15(21)7-8-16(22-17)23-10-9-12-5-4-6-13(18(24)25)14(12)11-23/h4-8H,9-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 433.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 86681272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).