5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate

C28H31Br2N5O5 — CID 122423771

IUPAC5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1c(Br)cc(Br)c2cnccc12
InChIInChI=1S/C28H31Br2N5O5/c1-16(2)14-35-26-24(27(37)34(4)28(35)38)32-22(8-6-5-7-11-39-17(3)36)23(33-26)15-40-25-18-9-10-31-13-19(18)20(29)12-21(25)30/h9-10,12-13,16H,5-8,11,14-15H2,1-4H3
InChIKeyOTFIBJUZUWWRJT-UHFFFAOYSA-N
MW677.39 g/mol
LogP5.07
Rot. Bonds11

About 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate

5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate (PubChem CID 122423771) has the molecular formula C28H31Br2N5O5 and a molecular weight of 677.39 g/mol. Its IUPAC name is 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate.

Molecular Properties

Compound Name5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
PubChem CID122423771
Molecular FormulaC28H31Br2N5O5
Molecular Weight677.39 g/mol
Exact Mass675.07
IUPAC Name5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1c(Br)cc(Br)c2cnccc12
InChIInChI=1S/C28H31Br2N5O5/c1-16(2)14-35-26-24(27(37)34(4)28(35)38)32-22(8-6-5-7-11-39-17(3)36)23(33-26)15-40-25-18-9-10-31-13-19(18)20(29)12-21(25)30/h9-10,12-13,16H,5-8,11,14-15H2,1-4H3
InChIKeyOTFIBJUZUWWRJT-UHFFFAOYSA-N
XLogP5.07
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?
The IUPAC name of 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate (CID 122423771) is 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate.
What is the SMILES notation for 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?
The canonical SMILES for 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate is CC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1c(Br)cc(Br)c2cnccc12.
What is the InChIKey of 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?
The InChIKey is OTFIBJUZUWWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br2N5O5/c1-16(2)14-35-26-24(27(37)34(4)28(35)38)32-22(8-6-5-7-11-39-17(3)36)23(33-26)15-40-25-18-9-10-31-13-19(18)20(29)12-21(25)30/h9-10,12-13,16H,5-8,11,14-15H2,1-4H3.
What are the key properties of 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?
5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate has a molecular weight of 677.39 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate is sourced from PubChem (CID 122423771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).