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

C25H27N5O3 — CID 22428533

IUPACN-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
InChIInChI=1S/C25H27N5O3/c1-2-3-4-8-11-21(31)26-18-12-13-19-20(16-18)28-23-22(27-19)24(32)30(25(33)29-23)15-14-17-9-6-5-7-10-17/h5-7,9-10,12-13,16H,2-4,8,11,14-15H2,1H3,(H,26,31)(H,28,29,33)
InChIKeySHCILVNCIQBLDI-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.78
Rot. Bonds9

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

N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide (PubChem CID 22428533) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide.

Molecular Properties

Compound NameN-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide
PubChem CID22428533
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
InChIInChI=1S/C25H27N5O3/c1-2-3-4-8-11-21(31)26-18-12-13-19-20(16-18)28-23-22(27-19)24(32)30(25(33)29-23)15-14-17-9-6-5-7-10-17/h5-7,9-10,12-13,16H,2-4,8,11,14-15H2,1H3,(H,26,31)(H,28,29,33)
InChIKeySHCILVNCIQBLDI-UHFFFAOYSA-N
XLogP3.78
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.78
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

N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]octanamide;hydrochloride
CID 139561212
4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide
CID 123887972
N-phenazin-2-ylbutanamide
CID 73349412
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(2-methylquinoxalin-6-yl)pentadecanamide
CID 44611336
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-(2-phenylbenzotriazol-5-yl)pentanamide
CID 17219676
N-[4-(2-phenylethylsulfamoyl)phenyl]heptanamide
CID 54790596
N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)octanamide
CID 43072188

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide?
The IUPAC name of N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide (CID 22428533) is N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide.
What is the SMILES notation for N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide?
The canonical SMILES for N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide is CCCCCCC(=O)Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1.
What is the InChIKey of N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide?
The InChIKey is SHCILVNCIQBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-3-4-8-11-21(31)26-18-12-13-19-20(16-18)28-23-22(27-19)24(32)30(25(33)29-23)15-14-17-9-6-5-7-10-17/h5-7,9-10,12-13,16H,2-4,8,11,14-15H2,1H3,(H,26,31)(H,28,29,33).
What are the key properties of N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide?
N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide has a molecular weight of 445.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-3-(2-phenylethyl)-1H-benzo[g]pteridin-8-yl]heptanamide is sourced from PubChem (CID 22428533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).