3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide

C25H41N5O3 — CID 43057444

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
SMILESCCCCCn1c(CCC(=O)N(C)CC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H41N5O3/c1-4-6-11-17-29-20(14-15-21(31)28(3)18-19-12-9-8-10-13-19)26-23-22(29)24(32)27-25(33)30(23)16-7-5-2/h19H,4-18H2,1-3H3,(H,27,32,33)
InChIKeyUBPLJDNSZXUVPR-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.85
Rot. Bonds12

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide (PubChem CID 43057444) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
PubChem CID43057444
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
SMILESCCCCCn1c(CCC(=O)N(C)CC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C25H41N5O3/c1-4-6-11-17-29-20(14-15-21(31)28(3)18-19-12-9-8-10-13-19)26-23-22(29)24(32)27-25(33)30(23)16-7-5-2/h19H,4-18H2,1-3H3,(H,27,32,33)
InChIKeyUBPLJDNSZXUVPR-UHFFFAOYSA-N
XLogP3.85
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopentylmethyl)propanamide
CID 43067680
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-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 43059045
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-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 32612261

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide (CID 43057444) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide is CCCCCn1c(CCC(=O)N(C)CC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide?
The InChIKey is UBPLJDNSZXUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-4-6-11-17-29-20(14-15-21(31)28(3)18-19-12-9-8-10-13-19)26-23-22(29)24(32)27-25(33)30(23)16-7-5-2/h19H,4-18H2,1-3H3,(H,27,32,33).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide has a molecular weight of 459.64 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide is sourced from PubChem (CID 43057444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).