methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H14BrN5O4 — CID 166337418

IUPACmethyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1C(=O)c1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C17H14BrN5O4/c1-27-16(26)13-5-9-2-3-11(18)4-10(9)7-22(13)15(25)12-6-14(24)23-17(21-12)19-8-20-23/h2-4,6,8,13H,5,7H2,1H3,(H,19,20,21)
InChIKeyANSYXDNCSVFTQT-UHFFFAOYSA-N
MW432.23 g/mol
LogP0.92
Rot. Bonds2

About methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337418) has the molecular formula C17H14BrN5O4 and a molecular weight of 432.23 g/mol. Its IUPAC name is methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337418
Molecular FormulaC17H14BrN5O4
Molecular Weight432.23 g/mol
Exact Mass431.02
IUPAC Namemethyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1C(=O)c1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C17H14BrN5O4/c1-27-16(26)13-5-9-2-3-11(18)4-10(9)7-22(13)15(25)12-6-14(24)23-17(21-12)19-8-20-23/h2-4,6,8,13H,5,7H2,1H3,(H,19,20,21)
InChIKeyANSYXDNCSVFTQT-UHFFFAOYSA-N
XLogP0.92
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337418) is methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1C(=O)c1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ANSYXDNCSVFTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O4/c1-27-16(26)13-5-9-2-3-11(18)4-10(9)7-22(13)15(25)12-6-14(24)23-17(21-12)19-8-20-23/h2-4,6,8,13H,5,7H2,1H3,(H,19,20,21).
What are the key properties of methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 432.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).