3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione

C25H33N5O4 — CID 32612261

IUPAC3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CCC(=O)N2CCOc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H33N5O4/c1-3-5-9-15-29-20(26-23-22(29)24(32)27-25(33)30(23)14-6-4-2)12-13-21(31)28-16-17-34-19-11-8-7-10-18(19)28/h7-8,10-11H,3-6,9,12-17H2,1-2H3,(H,27,32,33)
InChIKeyZWWRWPVZXAUOSC-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.23
Rot. Bonds10

About 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione

3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione (PubChem CID 32612261) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
PubChem CID32612261
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CCC(=O)N2CCOc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H33N5O4/c1-3-5-9-15-29-20(26-23-22(29)24(32)27-25(33)30(23)14-6-4-2)12-13-21(31)28-16-17-34-19-11-8-7-10-18(19)28/h7-8,10-11H,3-6,9,12-17H2,1-2H3,(H,27,32,33)
InChIKeyZWWRWPVZXAUOSC-UHFFFAOYSA-N
XLogP3.23
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 43059045
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
CID 35824765
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-(2,6-difluorophenyl)propanamide
CID 55345889
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 27554231
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-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
CID 43057444
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione (CID 32612261) is 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione is CCCCCn1c(CCC(=O)N2CCOc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The InChIKey is ZWWRWPVZXAUOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-3-5-9-15-29-20(26-23-22(29)24(32)27-25(33)30(23)14-6-4-2)12-13-21(31)28-16-17-34-19-11-8-7-10-18(19)28/h7-8,10-11H,3-6,9,12-17H2,1-2H3,(H,27,32,33).
What are the key properties of 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione has a molecular weight of 467.57 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione is sourced from PubChem (CID 32612261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).