methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate

C16H23N5O5 — CID 3771583

IUPACmethyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O5/c1-19-14-13(15(24)20(2)16(19)25)21(10-18-14)9-11(22)17-8-6-4-5-7-12(23)26-3/h10H,4-9H2,1-3H3,(H,17,22)
InChIKeyREYQJCZSBSVLDV-UHFFFAOYSA-N
MW365.39 g/mol
LogP-0.72
Rot. Bonds8

About methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate

methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate (PubChem CID 3771583) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
PubChem CID3771583
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Namemethyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O5/c1-19-14-13(15(24)20(2)16(19)25)21(10-18-14)9-11(22)17-8-6-4-5-7-12(23)26-3/h10H,4-9H2,1-3H3,(H,17,22)
InChIKeyREYQJCZSBSVLDV-UHFFFAOYSA-N
XLogP-0.72
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448878
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate (CID 3771583) is methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate?
The InChIKey is REYQJCZSBSVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-19-14-13(15(24)20(2)16(19)25)21(10-18-14)9-11(22)17-8-6-4-5-7-12(23)26-3/h10H,4-9H2,1-3H3,(H,17,22).
What are the key properties of methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate?
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate has a molecular weight of 365.39 g/mol, XLogP of -0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 3771583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).