1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid

C21H33N5O5 — CID 170151883

IUPAC1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C21H33N5O5/c1-2-3-14-31-20-23-17-16(18(27)24-20)22-21(30)26(17)11-7-5-4-6-10-25-12-8-15(9-13-25)19(28)29/h15H,2-14H2,1H3,(H,22,30)(H,28,29)(H,23,24,27)
InChIKeyGJQXPARCANSZPL-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.95
Rot. Bonds12

About 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid

1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid (PubChem CID 170151883) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid
PubChem CID170151883
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C21H33N5O5/c1-2-3-14-31-20-23-17-16(18(27)24-20)22-21(30)26(17)11-7-5-4-6-10-25-12-8-15(9-13-25)19(28)29/h15H,2-14H2,1H3,(H,22,30)(H,28,29)(H,23,24,27)
InChIKeyGJQXPARCANSZPL-UHFFFAOYSA-N
XLogP1.95
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid (CID 170151883) is 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid is CCCCOc1nc2c([nH]c(=O)n2CCCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid?
The InChIKey is GJQXPARCANSZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-2-3-14-31-20-23-17-16(18(27)24-20)22-21(30)26(17)11-7-5-4-6-10-25-12-8-15(9-13-25)19(28)29/h15H,2-14H2,1H3,(H,22,30)(H,28,29)(H,23,24,27).
What are the key properties of 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid?
1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid has a molecular weight of 435.53 g/mol, XLogP of 1.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170151883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).