N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide

C22H29N5O3 — CID 22428513

IUPACN-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide
SMILESCCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(CCCC)c(=O)c3nc2cc1C
InChIInChI=1S/C22H29N5O3/c1-4-6-8-9-10-18(28)23-15-13-17-16(12-14(15)3)24-19-20(25-17)26-22(30)27(21(19)29)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,23,28)(H,25,26,30)
InChIKeyHXQQYWZUNBYZAI-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.65
Rot. Bonds9

About N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide

N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide (PubChem CID 22428513) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide.

Molecular Properties

Compound NameN-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide
PubChem CID22428513
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide
SMILESCCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(CCCC)c(=O)c3nc2cc1C
InChIInChI=1S/C22H29N5O3/c1-4-6-8-9-10-18(28)23-15-13-17-16(12-14(15)3)24-19-20(25-17)26-22(30)27(21(19)29)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,23,28)(H,25,26,30)
InChIKeyHXQQYWZUNBYZAI-UHFFFAOYSA-N
XLogP3.65
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide?
The IUPAC name of N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide (CID 22428513) is N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide.
What is the SMILES notation for N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide?
The canonical SMILES for N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide is CCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(CCCC)c(=O)c3nc2cc1C.
What is the InChIKey of N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide?
The InChIKey is HXQQYWZUNBYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-6-8-9-10-18(28)23-15-13-17-16(12-14(15)3)24-19-20(25-17)26-22(30)27(21(19)29)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,23,28)(H,25,26,30).
What are the key properties of N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide?
N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide has a molecular weight of 411.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-8-yl)heptanamide is sourced from PubChem (CID 22428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).