9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide

C17H26N6O4 — CID 142689812

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(O)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C17H26N6O4/c1-3-21(4-2)16(26)23-14-17(27,13(24)20-15(23)25)18-9-22(14)12-7-10-5-6-11(8-12)19-10/h9-12,14,19,27H,3-8H2,1-2H3,(H,20,24,25)
InChIKeyPPXRRQJFJNGBAR-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.36
Rot. Bonds3

About 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide (PubChem CID 142689812) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
PubChem CID142689812
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(O)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C17H26N6O4/c1-3-21(4-2)16(26)23-14-17(27,13(24)20-15(23)25)18-9-22(14)12-7-10-5-6-11(8-12)19-10/h9-12,14,19,27H,3-8H2,1-2H3,(H,20,24,25)
InChIKeyPPXRRQJFJNGBAR-UHFFFAOYSA-N
XLogP-0.36
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide with MolForge

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Related Compounds

9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689746
9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
CID 142689753
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689762
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689784
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboximidamide
CID 142690152
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690157
5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
CID 142690168
N-ethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690184

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide (CID 142689812) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide.
What is the SMILES notation for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide is CCN(CC)C(=O)N1C(=O)NC(=O)C2(O)N=CN(C3CC4CCC(C3)N4)C12.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide?
The InChIKey is PPXRRQJFJNGBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-3-21(4-2)16(26)23-14-17(27,13(24)20-15(23)25)18-9-22(14)12-7-10-5-6-11(8-12)19-10/h9-12,14,19,27H,3-8H2,1-2H3,(H,20,24,25).
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide is sourced from PubChem (CID 142689812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).