1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

C21H30N6O5 — CID 23854569

IUPAC1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCC(C)C[C@@H]1COC(=O)N1C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H30N6O5/c1-13(2)9-15-11-32-21(31)27(15)14-5-7-25(8-6-14)16(28)10-26-12-22-18-17(26)19(29)24(4)20(30)23(18)3/h12-15H,5-11H2,1-4H3/t15-/m1/s1
InChIKeyXSODAPVFVDSEQA-OAHLLOKOSA-N
MW446.51 g/mol
LogP0.29
Rot. Bonds5

About 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 23854569) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID23854569
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCC(C)C[C@@H]1COC(=O)N1C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H30N6O5/c1-13(2)9-15-11-32-21(31)27(15)14-5-7-25(8-6-14)16(28)10-26-12-22-18-17(26)19(29)24(4)20(30)23(18)3/h12-15H,5-11H2,1-4H3/t15-/m1/s1
InChIKeyXSODAPVFVDSEQA-OAHLLOKOSA-N
XLogP0.29
TPSA111.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90632226
1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 90592326
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
3-[3-[4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3523328
4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3871358
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
4-(2-methylpropyl)-3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3708594
1,3-dimethyl-7-[2-oxo-2-(4-quinoxalin-2-yloxypiperidin-1-yl)ethyl]purine-2,6-dione
CID 90559993

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (CID 23854569) is 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is CC(C)C[C@@H]1COC(=O)N1C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is XSODAPVFVDSEQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N6O5/c1-13(2)9-15-11-32-21(31)27(15)14-5-7-25(8-6-14)16(28)10-26-12-22-18-17(26)19(29)24(4)20(30)23(18)3/h12-15H,5-11H2,1-4H3/t15-/m1/s1.
What are the key properties of 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 23854569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).