9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

C32H47N7O5 — CID 169083292

IUPAC9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC(C5CCN(C(=O)CCOCCON)CC5)CC4)cc3)c2n1
InChIInChI=1S/C32H47N7O5/c1-2-3-17-43-31-34-21-28-30(36-31)39(32(41)35-28)23-25-6-4-24(5-7-25)22-37-13-8-26(9-14-37)27-10-15-38(16-11-27)29(40)12-18-42-19-20-44-33/h4-7,21,26-27H,2-3,8-20,22-23,33H2,1H3,(H,35,41)
InChIKeyZJLHBNQRCMMMOE-UHFFFAOYSA-N
MW609.77 g/mol
LogP3.09
Rot. Bonds15

About 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 169083292) has the molecular formula C32H47N7O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID169083292
Molecular FormulaC32H47N7O5
Molecular Weight609.77 g/mol
Exact Mass609.36
IUPAC Name9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC(C5CCN(C(=O)CCOCCON)CC5)CC4)cc3)c2n1
InChIInChI=1S/C32H47N7O5/c1-2-3-17-43-31-34-21-28-30(36-31)39(32(41)35-28)23-25-6-4-24(5-7-25)22-37-13-8-26(9-14-37)27-10-15-38(16-11-27)29(40)12-18-42-19-20-44-33/h4-7,21,26-27H,2-3,8-20,22-23,33H2,1H3,(H,35,41)
InChIKeyZJLHBNQRCMMMOE-UHFFFAOYSA-N
XLogP3.09
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
CID 175801683
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 134514097
(2S)-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-6-[(2-aminooxyacetyl)amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
CID 169075567
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869
2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
CID 178100262
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
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
butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate
CID 162737149

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (CID 169083292) is 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC(C5CCN(C(=O)CCOCCON)CC5)CC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is ZJLHBNQRCMMMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O5/c1-2-3-17-43-31-34-21-28-30(36-31)39(32(41)35-28)23-25-6-4-24(5-7-25)22-37-13-8-26(9-14-37)27-10-15-38(16-11-27)29(40)12-18-42-19-20-44-33/h4-7,21,26-27H,2-3,8-20,22-23,33H2,1H3,(H,35,41).
What are the key properties of 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 609.77 g/mol, XLogP of 3.09, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 169083292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).