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

C18H28N6O4 — CID 142689762

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(OC)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C18H28N6O4/c1-4-22(5-2)17(27)24-15-18(28-3,14(25)21-16(24)26)19-10-23(15)13-8-11-6-7-12(9-13)20-11/h10-13,15,20H,4-9H2,1-3H3,(H,21,25,26)
InChIKeyGYWDSXSICYVPHD-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.30
Rot. Bonds4

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

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide (PubChem CID 142689762) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
PubChem CID142689762
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(OC)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C18H28N6O4/c1-4-22(5-2)17(27)24-15-18(28-3,14(25)21-16(24)26)19-10-23(15)13-8-11-6-7-12(9-13)20-11/h10-13,15,20H,4-9H2,1-3H3,(H,21,25,26)
InChIKeyGYWDSXSICYVPHD-UHFFFAOYSA-N
XLogP0.30
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
CID 142689778
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-methyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689784
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689812
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide (CID 142689762) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-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-methoxy-2,6-dioxo-4H-purine-3-carboxamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide is CCN(CC)C(=O)N1C(=O)NC(=O)C2(OC)N=CN(C3CC4CCC(C3)N4)C12.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide?
The InChIKey is GYWDSXSICYVPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-4-22(5-2)17(27)24-15-18(28-3,14(25)21-16(24)26)19-10-23(15)13-8-11-6-7-12(9-13)20-11/h10-13,15,20H,4-9H2,1-3H3,(H,21,25,26).
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 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-methoxy-2,6-dioxo-4H-purine-3-carboxamide is sourced from PubChem (CID 142689762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).