methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate

C22H20N4O4 — CID 88899592

IUPACmethyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccccc1
InChIInChI=1S/C22H20N4O4/c1-13-11-16-17(12-15(13)21(28)30-2)26(10-6-9-14-7-4-3-5-8-14)19-18(23-16)20(27)25-22(29)24-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,25,27,29)
InChIKeyXIHFDCYZCSQELU-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.31
Rot. Bonds5

About methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate

methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate (PubChem CID 88899592) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
PubChem CID88899592
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namemethyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccccc1
InChIInChI=1S/C22H20N4O4/c1-13-11-16-17(12-15(13)21(28)30-2)26(10-6-9-14-7-4-3-5-8-14)19-18(23-16)20(27)25-22(29)24-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,25,27,29)
InChIKeyXIHFDCYZCSQELU-UHFFFAOYSA-N
XLogP2.31
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate?
The IUPAC name of methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate (CID 88899592) is methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate.
What is the SMILES notation for methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate?
The canonical SMILES for methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate is COC(=O)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccccc1.
What is the InChIKey of methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate?
The InChIKey is XIHFDCYZCSQELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13-11-16-17(12-15(13)21(28)30-2)26(10-6-9-14-7-4-3-5-8-14)19-18(23-16)20(27)25-22(29)24-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,25,27,29).
What are the key properties of methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate?
methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate is sourced from PubChem (CID 88899592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).