6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione

C23H29N5O3 — CID 95063449

IUPAC6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C23H29N5O3/c1-4-28-21-20(17(3)24-28)26(15-19(29)25-12-8-9-16(2)13-25)23(31)27(22(21)30)14-18-10-6-5-7-11-18/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/t16-/m1/s1
InChIKeyXKVUMYPMBYAHAL-MRXNPFEDSA-N
MW423.52 g/mol
LogP1.99
Rot. Bonds5

About 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione

6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 95063449) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID95063449
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C23H29N5O3/c1-4-28-21-20(17(3)24-28)26(15-19(29)25-12-8-9-16(2)13-25)23(31)27(22(21)30)14-18-10-6-5-7-11-18/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/t16-/m1/s1
InChIKeyXKVUMYPMBYAHAL-MRXNPFEDSA-N
XLogP1.99
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 93052395
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 25324911
1-[(4-chlorophenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92867317
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 112818073
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-phenyltetrazol-5-one
CID 9379927
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 95063449) is 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione is CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is XKVUMYPMBYAHAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-28-21-20(17(3)24-28)26(15-19(29)25-12-8-9-16(2)13-25)23(31)27(22(21)30)14-18-10-6-5-7-11-18/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione?
6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 423.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 95063449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).