2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid

C20H31N5O5 — CID 170151879

IUPAC2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-2-3-12-30-19-22-17-16(18(28)23-19)21-20(29)25(17)9-5-4-8-24-10-6-14(7-11-24)13-15(26)27/h14H,2-13H2,1H3,(H,21,29)(H,26,27)(H,22,23,28)
InChIKeyZLQKBLGMGJQEAV-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.56
Rot. Bonds11

About 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid

2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid (PubChem CID 170151879) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid
PubChem CID170151879
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Name2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C20H31N5O5/c1-2-3-12-30-19-22-17-16(18(28)23-19)21-20(29)25(17)9-5-4-8-24-10-6-14(7-11-24)13-15(26)27/h14H,2-13H2,1H3,(H,21,29)(H,26,27)(H,22,23,28)
InChIKeyZLQKBLGMGJQEAV-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'}

Analyze 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

1-[5-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)pentyl]piperidine-4-carboxylic acid
CID 170151839
methyl 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-3-carboxylate
CID 170151867
3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
CID 169281146
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
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-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
2-(1-propylpiperidin-4-yl)acetic acid;hydrochloride
CID 75530728
2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 129302037
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid (CID 170151879) is 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid is CCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(CC(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid?
The InChIKey is ZLQKBLGMGJQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-2-3-12-30-19-22-17-16(18(28)23-19)21-20(29)25(17)9-5-4-8-24-10-6-14(7-11-24)13-15(26)27/h14H,2-13H2,1H3,(H,21,29)(H,26,27)(H,22,23,28).
What are the key properties of 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid?
2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic 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 2-[1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 170151879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).