[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C22H25N5O5 — CID 16525707

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H25N5O5/c1-13(20(29)24-16-10-6-8-14-7-4-5-9-15(14)16)32-17(28)11-27-12-23-19-18(27)21(30)26(3)22(31)25(19)2/h4-5,7,9,12-13,16H,6,8,10-11H2,1-3H3,(H,24,29)
InChIKeyYLNLBOYKMRAXHN-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.56
Rot. Bonds5

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 16525707) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID16525707
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H25N5O5/c1-13(20(29)24-16-10-6-8-14-7-4-5-9-15(14)16)32-17(28)11-27-12-23-19-18(27)21(30)26(3)22(31)25(19)2/h4-5,7,9,12-13,16H,6,8,10-11H2,1-3H3,(H,24,29)
InChIKeyYLNLBOYKMRAXHN-UHFFFAOYSA-N
XLogP0.56
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 7024452
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835686
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632335
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509829
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-benzamidoacetate
CID 7783263
7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
CID 25371742
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767797
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759159
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 16525707) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is YLNLBOYKMRAXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-13(20(29)24-16-10-6-8-14-7-4-5-9-15(14)16)32-17(28)11-27-12-23-19-18(27)21(30)26(3)22(31)25(19)2/h4-5,7,9,12-13,16H,6,8,10-11H2,1-3H3,(H,24,29).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 439.47 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 16525707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).