methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate

C25H33N5O5 — CID 26098092

IUPACmethyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
SMILESCCCCCn1c(CCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H33N5O5/c1-4-6-8-16-29-19(27-22-21(29)23(32)28-25(34)30(22)15-7-5-2)13-14-20(31)26-18-11-9-17(10-12-18)24(33)35-3/h9-12H,4-8,13-16H2,1-3H3,(H,26,31)(H,28,32,34)
InChIKeyADMDMTLHOMRKTE-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.23
Rot. Bonds12

About methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate

methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate (PubChem CID 26098092) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
PubChem CID26098092
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Namemethyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
SMILESCCCCCn1c(CCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H33N5O5/c1-4-6-8-16-29-19(27-22-21(29)23(32)28-25(34)30(22)15-7-5-2)13-14-20(31)26-18-11-9-17(10-12-18)24(33)35-3/h9-12H,4-8,13-16H2,1-3H3,(H,26,31)(H,28,32,34)
InChIKeyADMDMTLHOMRKTE-UHFFFAOYSA-N
XLogP3.23
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 26410612
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-quinolin-5-ylpropanamide
CID 26242280
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30887067
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 27554231

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate (CID 26098092) is methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate is CCCCCn1c(CCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate?
The InChIKey is ADMDMTLHOMRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-4-6-8-16-29-19(27-22-21(29)23(32)28-25(34)30(22)15-7-5-2)13-14-20(31)26-18-11-9-17(10-12-18)24(33)35-3/h9-12H,4-8,13-16H2,1-3H3,(H,26,31)(H,28,32,34).
What are the key properties of methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate?
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate is sourced from PubChem (CID 26098092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).