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

C22H25BrN2O4 — CID 89498945

IUPAC2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2Cc3c(C(=O)O)cccc3C(C)(C)C2)ccc1Br
InChIInChI=1S/C22H25BrN2O4/c1-21(2,3)29-20(28)18-16(23)9-10-17(24-18)25-11-14-13(19(26)27)7-6-8-15(14)22(4,5)12-25/h6-10H,11-12H2,1-5H3,(H,26,27)
InChIKeyKKOMOIQSKFUJQD-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.80
Rot. Bonds3

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

2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid (PubChem CID 89498945) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid
PubChem CID89498945
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2Cc3c(C(=O)O)cccc3C(C)(C)C2)ccc1Br
InChIInChI=1S/C22H25BrN2O4/c1-21(2,3)29-20(28)18-16(23)9-10-17(24-18)25-11-14-13(19(26)27)7-6-8-15(14)22(4,5)12-25/h6-10H,11-12H2,1-5H3,(H,26,27)
InChIKeyKKOMOIQSKFUJQD-UHFFFAOYSA-N
XLogP4.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.80
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]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid (CID 89498945) is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid is CC(C)(C)OC(=O)c1nc(N2Cc3c(C(=O)O)cccc3C(C)(C)C2)ccc1Br.
What is the InChIKey of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid?
The InChIKey is KKOMOIQSKFUJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-21(2,3)29-20(28)18-16(23)9-10-17(24-18)25-11-14-13(19(26)27)7-6-8-15(14)22(4,5)12-25/h6-10H,11-12H2,1-5H3,(H,26,27).
What are the key properties of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid?
2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid has a molecular weight of 461.36 g/mol, XLogP of 4.80, 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]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 89498945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).