7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

C24H33N5O3 — CID 3745166

IUPAC7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C24H33N5O3/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)28-6-4-3-5-7-28)14-18(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h15-17H,3-14H2,1-2H3
InChIKeyIUABQVDRXDPASY-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.21
Rot. Bonds4

About 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 3745166) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID3745166
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C24H33N5O3/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)28-6-4-3-5-7-28)14-18(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h15-17H,3-14H2,1-2H3
InChIKeyIUABQVDRXDPASY-UHFFFAOYSA-N
XLogP2.21
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 1092011
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954324
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
2-[8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109325
7-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylamino)propyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 3709446

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione (CID 3745166) is 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O.
What is the InChIKey of 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is IUABQVDRXDPASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)28-6-4-3-5-7-28)14-18(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h15-17H,3-14H2,1-2H3.
What are the key properties of 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3745166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).