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

C18H28N6O3 — CID 142689784

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(C)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C18H28N6O3/c1-4-22(5-2)17(27)24-15-18(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)
InChIKeyOONJBDNMUBHFRE-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.71
Rot. Bonds3

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

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide (PubChem CID 142689784) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
PubChem CID142689784
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(C)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C18H28N6O3/c1-4-22(5-2)17(27)24-15-18(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)
InChIKeyOONJBDNMUBHFRE-UHFFFAOYSA-N
XLogP0.71
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-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)-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-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689812
3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 9946421
6-acetyl-2-[(5R)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9968283
6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10132593
3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 10269345
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
7-Hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74813963
3-Methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 77115473

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide (CID 142689784) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-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-methyl-2,6-dioxo-4H-purine-3-carboxamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide is CCN(CC)C(=O)N1C(=O)NC(=O)C2(C)N=CN(C3CC4CCC(C3)N4)C12.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide?
The InChIKey is OONJBDNMUBHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-4-22(5-2)17(27)24-15-18(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-methyl-2,6-dioxo-4H-purine-3-carboxamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-2,6-dioxo-4H-purine-3-carboxamide is sourced from PubChem (CID 142689784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).