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

C121H148Br2N26O20 — CID 159454624

IUPAC7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cc4ccccc4cn3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4nccnc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccnc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3ccncc3)nc21
InChIInChI=1S/C26H29Br2N5O4.C26H31N5O4.C25H30N6O4.2C22H29N5O4/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;1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(11-5-4-8-12-32)21(29-24)16-35-22-13-18-9-6-7-10-19(18)14-27-22;1-16(2)14-31-23-22(24(33)30(3)25(31)34)28-17(8-5-4-6-13-32)19(29-23)15-35-20-10-7-9-18-21(20)27-12-11-26-18;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(9-5-4-6-11-28)18(25-20)14-31-16-8-7-10-23-12-16;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(7-5-4-6-12-28)18(25-20)14-31-16-8-10-23-11-9-16/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3;6-7,9-10,13-14,17,32H,4-5,8,11-12,15-16H2,1-3H3;7,9-12,16,32H,4-6,8,13-15H2,1-3H3;7-8,10,12,15,28H,4-6,9,11,13-14H2,1-3H3;8-11,15,28H,4-7,12-14H2,1-3H3
InChIKeyLTUSPSYCRMRLLB-UHFFFAOYSA-N
MW2446.48 g/mol
LogP13.51
Rot. Bonds50

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

7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione (PubChem CID 159454624) has the molecular formula C121H148Br2N26O20 and a molecular weight of 2446.48 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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione
PubChem CID159454624
Molecular FormulaC121H148Br2N26O20
Molecular Weight2446.48 g/mol
Exact Mass2442.97
IUPAC Name7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cc4ccccc4cn3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4nccnc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccnc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3ccncc3)nc21
InChIInChI=1S/C26H29Br2N5O4.C26H31N5O4.C25H30N6O4.2C22H29N5O4/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;1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(11-5-4-8-12-32)21(29-24)16-35-22-13-18-9-6-7-10-19(18)14-27-22;1-16(2)14-31-23-22(24(33)30(3)25(31)34)28-17(8-5-4-6-13-32)19(29-23)15-35-20-10-7-9-18-21(20)27-12-11-26-18;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(9-5-4-6-11-28)18(25-20)14-31-16-8-7-10-23-12-16;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(7-5-4-6-12-28)18(25-20)14-31-16-8-10-23-11-9-16/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3;6-7,9-10,13-14,17,32H,4-5,8,11-12,15-16H2,1-3H3;7,9-12,16,32H,4-6,8,13-15H2,1-3H3;7-8,10,12,15,28H,4-6,9,11,13-14H2,1-3H3;8-11,15,28H,4-7,12-14H2,1-3H3
InChIKeyLTUSPSYCRMRLLB-UHFFFAOYSA-N
XLogP13.51
TPSA573.54 Ų
H-Bond Donors5
H-Bond Acceptors46
Rotatable Bonds50
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002446.48
LogP ≤ 513.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione with MolForge

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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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione (CID 159454624) is 7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3c(Br)cc(Br)c4cnccc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cc4ccccc4cn3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4nccnc34)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccnc3)nc21.CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3ccncc3)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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione?
The InChIKey is LTUSPSYCRMRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2N5O4.C26H31N5O4.C25H30N6O4.2C22H29N5O4/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;1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(11-5-4-8-12-32)21(29-24)16-35-22-13-18-9-6-7-10-19(18)14-27-22;1-16(2)14-31-23-22(24(33)30(3)25(31)34)28-17(8-5-4-6-13-32)19(29-23)15-35-20-10-7-9-18-21(20)27-12-11-26-18;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(9-5-4-6-11-28)18(25-20)14-31-16-8-7-10-23-12-16;1-15(2)13-27-20-19(21(29)26(3)22(27)30)24-17(7-5-4-6-12-28)18(25-20)14-31-16-8-10-23-11-9-16/h8-9,11-12,15,34H,4-7,10,13-14H2,1-3H3;6-7,9-10,13-14,17,32H,4-5,8,11-12,15-16H2,1-3H3;7,9-12,16,32H,4-6,8,13-15H2,1-3H3;7-8,10,12,15,28H,4-6,9,11,13-14H2,1-3H3;8-11,15,28H,4-7,12-14H2,1-3H3.
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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione?
7-[(6,8-dibromoisoquinolin-5-yl)oxymethyl]-6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione has a molecular weight of 2446.48 g/mol, XLogP of 13.51, 50 rotatable bonds, 5 hydrogen bond donors, and 46 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;6-(5-hydroxypentyl)-7-(isoquinolin-3-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-3-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(pyridin-4-yloxymethyl)pteridine-2,4-dione;6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinoxalin-5-yloxymethyl)pteridine-2,4-dione is sourced from PubChem (CID 159454624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).