3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide

C24H39N5O3 — CID 42997489

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCCCCCn1c(CCC(=O)NC2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H39N5O3/c1-4-6-8-16-28-19(13-14-20(30)25-18-11-9-17(3)10-12-18)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,25,30)(H,27,31,32)
InChIKeyLEQQJTRODHOTAL-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.50
Rot. Bonds11

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide (PubChem CID 42997489) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
PubChem CID42997489
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCCCCCn1c(CCC(=O)NC2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H39N5O3/c1-4-6-8-16-28-19(13-14-20(30)25-18-11-9-17(3)10-12-18)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,25,30)(H,27,31,32)
InChIKeyLEQQJTRODHOTAL-UHFFFAOYSA-N
XLogP3.50
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(dicyclopropylmethyl)propanamide
CID 30263752
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-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
CID 43057444
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
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
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-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
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 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide (CID 42997489) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide is CCCCCn1c(CCC(=O)NC2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide?
The InChIKey is LEQQJTRODHOTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-4-6-8-16-28-19(13-14-20(30)25-18-11-9-17(3)10-12-18)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h17-18H,4-16H2,1-3H3,(H,25,30)(H,27,31,32).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide has a molecular weight of 445.61 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 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-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 42997489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).