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

C19H22N4O5 — CID 123911616

IUPAC7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
SMILESCOc1cc2nc3[nH]c(=O)n(CCCCCCC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C19H22N4O5/c1-11-9-12-13(10-14(11)28-2)21-17-16(20-12)18(26)23(19(27)22-17)8-6-4-3-5-7-15(24)25/h9-10H,3-8H2,1-2H3,(H,24,25)(H,21,22,27)
InChIKeyNNOMUZLHNDVWGE-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.99
Rot. Bonds8

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

7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid (PubChem CID 123911616) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid.

Molecular Properties

Compound Name7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
PubChem CID123911616
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid
SMILESCOc1cc2nc3[nH]c(=O)n(CCCCCCC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C19H22N4O5/c1-11-9-12-13(10-14(11)28-2)21-17-16(20-12)18(26)23(19(27)22-17)8-6-4-3-5-7-15(24)25/h9-10H,3-8H2,1-2H3,(H,24,25)(H,21,22,27)
InChIKeyNNOMUZLHNDVWGE-UHFFFAOYSA-N
XLogP1.99
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.99
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-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The IUPAC name of 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid (CID 123911616) is 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid.
What is the SMILES notation for 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The canonical SMILES for 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid is COc1cc2nc3[nH]c(=O)n(CCCCCCC(=O)O)c(=O)c3nc2cc1C.
What is the InChIKey of 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
The InChIKey is NNOMUZLHNDVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11-9-12-13(10-14(11)28-2)21-17-16(20-12)18(26)23(19(27)22-17)8-6-4-3-5-7-15(24)25/h9-10H,3-8H2,1-2H3,(H,24,25)(H,21,22,27).
What are the key properties of 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid?
7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-methoxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoic acid is sourced from PubChem (CID 123911616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).