3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C26H35N5O3 — CID 26864801

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C26H35N5O3/c1-3-5-7-16-30-21(28-24-23(30)25(33)29-26(34)31(24)15-6-4-2)13-14-22(32)27-20-12-11-18-9-8-10-19(18)17-20/h11-12,17H,3-10,13-16H2,1-2H3,(H,27,32)(H,29,33,34)
InChIKeyFJIVEANAMJWOKJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.94
Rot. Bonds11

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 26864801) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID26864801
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C26H35N5O3/c1-3-5-7-16-30-21(28-24-23(30)25(33)29-26(34)31(24)15-6-4-2)13-14-22(32)27-20-12-11-18-9-8-10-19(18)17-20/h11-12,17H,3-10,13-16H2,1-2H3,(H,27,32)(H,29,33,34)
InChIKeyFJIVEANAMJWOKJ-UHFFFAOYSA-N
XLogP3.94
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 26864801) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide is CCCCCn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is FJIVEANAMJWOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-3-5-7-16-30-21(28-24-23(30)25(33)29-26(34)31(24)15-6-4-2)13-14-22(32)27-20-12-11-18-9-8-10-19(18)17-20/h11-12,17H,3-10,13-16H2,1-2H3,(H,27,32)(H,29,33,34).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 465.60 g/mol, XLogP of 3.94, 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-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 26864801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).