3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid

C20H31N5O4 — CID 169281146

IUPAC3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
SMILESCCCCOc1nc(C)c2[nH]c(=O)n(CCN3CCC(CCC(=O)O)CC3)c2n1
InChIInChI=1S/C20H31N5O4/c1-3-4-13-29-19-21-14(2)17-18(23-19)25(20(28)22-17)12-11-24-9-7-15(8-10-24)5-6-16(26)27/h15H,3-13H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyZXPOQFHBWWDJAH-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.18
Rot. Bonds10

About 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid

3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid (PubChem CID 169281146) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
PubChem CID169281146
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
SMILESCCCCOc1nc(C)c2[nH]c(=O)n(CCN3CCC(CCC(=O)O)CC3)c2n1
InChIInChI=1S/C20H31N5O4/c1-3-4-13-29-19-21-14(2)17-18(23-19)25(20(28)22-17)12-11-24-9-7-15(8-10-24)5-6-16(26)27/h15H,3-13H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyZXPOQFHBWWDJAH-UHFFFAOYSA-N
XLogP2.18
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid
CID 170151879
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 129302037
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
CID 170151839
6-amino-9-[[1-[3-[benzyl(methyl)amino]propyl]piperidin-4-yl]methyl]-2-butoxy-7H-purin-8-one
CID 59288027
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
CID 69099813

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid (CID 169281146) is 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid is CCCCOc1nc(C)c2[nH]c(=O)n(CCN3CCC(CCC(=O)O)CC3)c2n1.
What is the InChIKey of 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid?
The InChIKey is ZXPOQFHBWWDJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-3-4-13-29-19-21-14(2)17-18(23-19)25(20(28)22-17)12-11-24-9-7-15(8-10-24)5-6-16(26)27/h15H,3-13H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid?
3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid has a molecular weight of 405.50 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 169281146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).