7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid

C23H28N4O5 — CID 91356158

IUPAC7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C23H28N4O5/c1-14-12-16-17(13-18(14)32-15-8-5-6-9-15)25-21-20(24-16)22(30)27(23(31)26-21)11-7-3-2-4-10-19(28)29/h12-13,15H,2-11H2,1H3,(H,28,29)(H,25,26,31)
InChIKeyVVJZZHNWOWNBPI-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.30
Rot. Bonds9

About 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid

7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid (PubChem CID 91356158) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid.

Molecular Properties

Compound Name7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
PubChem CID91356158
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C23H28N4O5/c1-14-12-16-17(13-18(14)32-15-8-5-6-9-15)25-21-20(24-16)22(30)27(23(31)26-21)11-7-3-2-4-10-19(28)29/h12-13,15H,2-11H2,1H3,(H,28,29)(H,25,26,31)
InChIKeyVVJZZHNWOWNBPI-UHFFFAOYSA-N
XLogP3.30
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The IUPAC name of 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid (CID 91356158) is 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid.
What is the SMILES notation for 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The canonical SMILES for 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid is Cc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OC1CCCC1.
What is the InChIKey of 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The InChIKey is VVJZZHNWOWNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-14-12-16-17(13-18(14)32-15-8-5-6-9-15)25-21-20(24-16)22(30)27(23(31)26-21)11-7-3-2-4-10-19(28)29/h12-13,15H,2-11H2,1H3,(H,28,29)(H,25,26,31).
What are the key properties of 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid is sourced from PubChem (CID 91356158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).