7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid

C18H20N4O4 — CID 87168225

IUPAC7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
SMILESCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCCCCC(=O)O
InChIInChI=1S/C18H20N4O4/c1-11-7-8-13-12(10-11)19-15-16(20-18(26)21-17(15)25)22(13)9-5-3-2-4-6-14(23)24/h7-8,10H,2-6,9H2,1H3,(H,23,24)(H,21,25,26)
InChIKeyWJJSJNMOGMCXDS-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.93
Rot. Bonds7

About 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid

7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid (PubChem CID 87168225) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid.

Molecular Properties

Compound Name7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
PubChem CID87168225
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
SMILESCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCCCCC(=O)O
InChIInChI=1S/C18H20N4O4/c1-11-7-8-13-12(10-11)19-15-16(20-18(26)21-17(15)25)22(13)9-5-3-2-4-6-14(23)24/h7-8,10H,2-6,9H2,1H3,(H,23,24)(H,21,25,26)
InChIKeyWJJSJNMOGMCXDS-UHFFFAOYSA-N
XLogP1.93
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(7-methyl-2,4-dioxo-8-propan-2-ylbenzo[g]pteridin-10-yl)pentanoic acid
CID 90878830
4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 87168704
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
CID 172990375
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
7-tert-butyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 89398754
8-(dimethylamino)-10-(8-hydroxynon-8-enyl)-7-methylbenzo[g]pteridine-2,4-dione
CID 88580571
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid
CID 90865312
7,8-dimethyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 53492640
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
7-(2,4-dioxobenzo[g]pteridin-10-yl)heptanal;ethane
CID 143941805
7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
CID 87300081

Frequently Asked Questions

What is the IUPAC name of 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid?
The IUPAC name of 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid (CID 87168225) is 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid.
What is the SMILES notation for 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid?
The canonical SMILES for 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid is Cc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCCCCC(=O)O.
What is the InChIKey of 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid?
The InChIKey is WJJSJNMOGMCXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-7-8-13-12(10-11)19-15-16(20-18(26)21-17(15)25)22(13)9-5-3-2-4-6-14(23)24/h7-8,10H,2-6,9H2,1H3,(H,23,24)(H,21,25,26).
What are the key properties of 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid?
7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid is sourced from PubChem (CID 87168225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).