ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate

C34H44N6O4 — CID 176904075

IUPACethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
SMILESCCOC(=O)CCCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C34H44N6O4/c1-2-43-30(41)15-11-6-4-3-5-7-12-22-38-23-20-27(21-24-38)40-33-31(32(35)36-25-37-33)39(34(40)42)26-16-18-29(19-17-26)44-28-13-9-8-10-14-28/h8-10,13-14,16-19,25,27H,2-7,11-12,15,20-24H2,1H3,(H2,35,36,37)
InChIKeyWRNIVOZFNMYGSU-UHFFFAOYSA-N
MW600.76 g/mol
LogP6.28
Rot. Bonds15

About ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate

ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate (PubChem CID 176904075) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate.

Molecular Properties

Compound Nameethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
PubChem CID176904075
Molecular FormulaC34H44N6O4
Molecular Weight600.76 g/mol
Exact Mass600.34
IUPAC Nameethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
SMILESCCOC(=O)CCCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C34H44N6O4/c1-2-43-30(41)15-11-6-4-3-5-7-12-22-38-23-20-27(21-24-38)40-33-31(32(35)36-25-37-33)39(34(40)42)26-16-18-29(19-17-26)44-28-13-9-8-10-14-28/h8-10,13-14,16-19,25,27H,2-7,11-12,15,20-24H2,1H3,(H2,35,36,37)
InChIKeyWRNIVOZFNMYGSU-UHFFFAOYSA-N
XLogP6.28
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate with MolForge

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Related Compounds

6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966
3-(1-aminocyclopropyl)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]prop-2-enenitrile
CID 140641548
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile
CID 122511504

Frequently Asked Questions

What is the IUPAC name of ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate?
The IUPAC name of ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate (CID 176904075) is ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate.
What is the SMILES notation for ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate?
The canonical SMILES for ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate is CCOC(=O)CCCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate?
The InChIKey is WRNIVOZFNMYGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-2-43-30(41)15-11-6-4-3-5-7-12-22-38-23-20-27(21-24-38)40-33-31(32(35)36-25-37-33)39(34(40)42)26-16-18-29(19-17-26)44-28-13-9-8-10-14-28/h8-10,13-14,16-19,25,27H,2-7,11-12,15,20-24H2,1H3,(H2,35,36,37).
What are the key properties of ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate?
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate has a molecular weight of 600.76 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate is sourced from PubChem (CID 176904075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).