(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C24H28FN5O5 — CID 55393985

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C24H28FN5O5/c1-3-4-11-30-20-19(21(31)27-24(30)34)28(2)18(26-20)14-35-23(33)16-9-12-29(13-10-16)22(32)15-5-7-17(25)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3,(H,27,31,34)
InChIKeyBNLQVXMVNVACPB-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.96
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 55393985) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID55393985
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C24H28FN5O5/c1-3-4-11-30-20-19(21(31)27-24(30)34)28(2)18(26-20)14-35-23(33)16-9-12-29(13-10-16)22(32)15-5-7-17(25)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3,(H,27,31,34)
InChIKeyBNLQVXMVNVACPB-UHFFFAOYSA-N
XLogP1.96
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate 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

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403632
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557841
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 55393985) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C(=O)c3ccc(F)cc3)CC1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is BNLQVXMVNVACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-3-4-11-30-20-19(21(31)27-24(30)34)28(2)18(26-20)14-35-23(33)16-9-12-29(13-10-16)22(32)15-5-7-17(25)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3,(H,27,31,34).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55393985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).