3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione

C26H36N10O5 — CID 3920803

IUPAC3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H36N10O5/c1-31-19-17(21(37)29-25(31)39)35(23(27-19)33-9-5-3-6-10-33)13-15-41-16-14-36-18-20(32(2)26(40)30-22(18)38)28-24(36)34-11-7-4-8-12-34/h3-16H2,1-2H3,(H,29,37,39)(H,30,38,40)
InChIKeyFSRGAHNODFYZFD-UHFFFAOYSA-N
MW568.64 g/mol
LogP-0.14
Rot. Bonds8

About 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione

3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 3920803) has the molecular formula C26H36N10O5 and a molecular weight of 568.64 g/mol. Its IUPAC name is 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
PubChem CID3920803
Molecular FormulaC26H36N10O5
Molecular Weight568.64 g/mol
Exact Mass568.29
IUPAC Name3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H36N10O5/c1-31-19-17(21(37)29-25(31)39)35(23(27-19)33-9-5-3-6-10-33)13-15-41-16-14-36-18-20(32(2)26(40)30-22(18)38)28-24(36)34-11-7-4-8-12-34/h3-16H2,1-2H3,(H,29,37,39)(H,30,38,40)
InChIKeyFSRGAHNODFYZFD-UHFFFAOYSA-N
XLogP-0.14
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione (CID 3920803) is 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is FSRGAHNODFYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O5/c1-31-19-17(21(37)29-25(31)39)35(23(27-19)33-9-5-3-6-10-33)13-15-41-16-14-36-18-20(32(2)26(40)30-22(18)38)28-24(36)34-11-7-4-8-12-34/h3-16H2,1-2H3,(H,29,37,39)(H,30,38,40).
What are the key properties of 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione?
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 568.64 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3920803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).