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

C24H30N4O5 — CID 91442971

IUPAC7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OCC1CCCC1
InChIInChI=1S/C24H30N4O5/c1-15-12-17-18(13-19(15)33-14-16-8-5-6-9-16)26-22-21(25-17)23(31)28(24(32)27-22)11-7-3-2-4-10-20(29)30/h12-13,16H,2-11,14H2,1H3,(H,29,30)(H,26,27,32)
InChIKeySRBBCDGTLNXNGB-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.55
Rot. Bonds10

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

7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid (PubChem CID 91442971) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid
PubChem CID91442971
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OCC1CCCC1
InChIInChI=1S/C24H30N4O5/c1-15-12-17-18(13-19(15)33-14-16-8-5-6-9-16)26-22-21(25-17)23(31)28(24(32)27-22)11-7-3-2-4-10-20(29)30/h12-13,16H,2-11,14H2,1H3,(H,29,30)(H,26,27,32)
InChIKeySRBBCDGTLNXNGB-UHFFFAOYSA-N
XLogP3.55
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.55
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-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The IUPAC name of 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid (CID 91442971) is 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The canonical SMILES for 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid is Cc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1OCC1CCCC1.
What is the InChIKey of 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The InChIKey is SRBBCDGTLNXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15-12-17-18(13-19(15)33-14-16-8-5-6-9-16)26-22-21(25-17)23(31)28(24(32)27-22)11-7-3-2-4-10-20(29)30/h12-13,16H,2-11,14H2,1H3,(H,29,30)(H,26,27,32).
What are the key properties of 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid?
7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid has a molecular weight of 454.53 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(cyclopentylmethoxy)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl]heptanoic acid is sourced from PubChem (CID 91442971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).