6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione

C26H31N5O4 — CID 122429400

IUPAC6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4ncccc34)nc21
InChIInChI=1S/C26H31N5O4/c1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(10-5-4-6-14-32)21(29-24)16-35-22-12-7-11-19-18(22)9-8-13-27-19/h7-9,11-13,17,32H,4-6,10,14-16H2,1-3H3
InChIKeyANJPRASHQRBVNB-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.98
Rot. Bonds10

About 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione

6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione (PubChem CID 122429400) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione.

Molecular Properties

Compound Name6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione
PubChem CID122429400
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4ncccc34)nc21
InChIInChI=1S/C26H31N5O4/c1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(10-5-4-6-14-32)21(29-24)16-35-22-12-7-11-19-18(22)9-8-13-27-19/h7-9,11-13,17,32H,4-6,10,14-16H2,1-3H3
InChIKeyANJPRASHQRBVNB-UHFFFAOYSA-N
XLogP2.98
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.98
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 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione?
The IUPAC name of 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione (CID 122429400) is 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione.
What is the SMILES notation for 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione?
The canonical SMILES for 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4ncccc34)nc21.
What is the InChIKey of 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione?
The InChIKey is ANJPRASHQRBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-17(2)15-31-24-23(25(33)30(3)26(31)34)28-20(10-5-4-6-14-32)21(29-24)16-35-22-12-7-11-19-18(22)9-8-13-27-19/h7-9,11-13,17,32H,4-6,10,14-16H2,1-3H3.
What are the key properties of 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione?
6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione has a molecular weight of 477.57 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentyl)-3-methyl-1-(2-methylpropyl)-7-(quinolin-5-yloxymethyl)pteridine-2,4-dione is sourced from PubChem (CID 122429400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).