7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione

C26H29Br2N5O4 — CID 122423750

IUPAC7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21
InChIInChI=1S/C26H29Br2N5O4/c1-15(2)13-33-24-22(25(35)32(3)26(33)36)30-20(7-5-4-6-10-34)21(31-24)14-37-23-16-8-9-29-12-17(16)18(27)11-19(23)28/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3
InChIKeyJELIXQBORFHDGB-UHFFFAOYSA-N
MW635.36 g/mol
LogP4.50
Rot. Bonds10

About 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione

7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione (PubChem CID 122423750) has the molecular formula C26H29Br2N5O4 and a molecular weight of 635.36 g/mol. Its IUPAC name is 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione.

Molecular Properties

Compound Name7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
PubChem CID122423750
Molecular FormulaC26H29Br2N5O4
Molecular Weight635.36 g/mol
Exact Mass633.06
IUPAC Name7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21
InChIInChI=1S/C26H29Br2N5O4/c1-15(2)13-33-24-22(25(35)32(3)26(33)36)30-20(7-5-4-6-10-34)21(31-24)14-37-23-16-8-9-29-12-17(16)18(27)11-19(23)28/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3
InChIKeyJELIXQBORFHDGB-UHFFFAOYSA-N
XLogP4.50
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?
The IUPAC name of 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione (CID 122423750) is 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione.
What is the SMILES notation for 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?
The canonical SMILES for 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21.
What is the InChIKey of 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?
The InChIKey is JELIXQBORFHDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2N5O4/c1-15(2)13-33-24-22(25(35)32(3)26(33)36)30-20(7-5-4-6-10-34)21(31-24)14-37-23-16-8-9-29-12-17(16)18(27)11-19(23)28/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3.
What are the key properties of 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?
7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione has a molecular weight of 635.36 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione is sourced from PubChem (CID 122423750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).