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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Related Compounds

CID 123533164
CID 123533164
CID 136227085
CID 136227085
CID 23262516
CID 23262516
CID 68018394
CID 68018394
CID 68018397
CID 68018397
CID 91380548
CID 91380548
CID 91442971
CID 91442971
CID 123266709
CID 123266709
CID 123911616
CID 123911616
CID 123920818
CID 123920818
CID 141260349
CID 141260349
CID 156089902
CID 156089902

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).