1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid

C20H31N5O5 — CID 170151839

IUPAC1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-2-3-13-30-19-22-16-15(17(26)23-19)21-20(29)25(16)10-6-4-5-9-24-11-7-14(8-12-24)18(27)28/h14H,2-13H2,1H3,(H,21,29)(H,27,28)(H,22,23,26)
InChIKeyVQJGBOPBNKVGHN-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.56
Rot. Bonds11

About 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid

1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid (PubChem CID 170151839) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
PubChem CID170151839
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Name1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-2-3-13-30-19-22-16-15(17(26)23-19)21-20(29)25(16)10-6-4-5-9-24-11-7-14(8-12-24)18(27)28/h14H,2-13H2,1H3,(H,21,29)(H,27,28)(H,22,23,26)
InChIKeyVQJGBOPBNKVGHN-UHFFFAOYSA-N
XLogP1.56
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid
CID 143428495
Methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
CID 154555448
Methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
CID 170151837
Methyl 2-[1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidin-4-yl]acetate
CID 170151840
Methyl 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetate
CID 170151841
1-[2-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid
CID 170151842
1-[3-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid
CID 170151843
1-[4-(2-Butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid
CID 170151844
Methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate
CID 170151849
Methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-3-carboxylate
CID 170151852
Methyl 2-[1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidin-3-yl]acetate
CID 170151858
Methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
CID 170151860

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid (CID 170151839) is 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid is CCCCOc1nc2c([nH]c(=O)n2CCCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid?
The InChIKey is VQJGBOPBNKVGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-2-3-13-30-19-22-16-15(17(26)23-19)21-20(29)25(16)10-6-4-5-9-24-11-7-14(8-12-24)18(27)28/h14H,2-13H2,1H3,(H,21,29)(H,27,28)(H,22,23,26).
What are the key properties of 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid?
1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170151839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).