7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C18H25N5O3 — CID 40809617

IUPAC7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H]3CCCC[C@H]32)n(C)c1=O
InChIInChI=1S/C18H25N5O3/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyFDAHJPFGWQZHLF-QWHCGFSZSA-N
MW359.43 g/mol
LogP0.61
Rot. Bonds2

About 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40809617) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40809617
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H]3CCCC[C@H]32)n(C)c1=O
InChIInChI=1S/C18H25N5O3/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyFDAHJPFGWQZHLF-QWHCGFSZSA-N
XLogP0.61
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289191
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione
CID 119472318
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
CID 110074653
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
CID 51318945
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 40809617) is 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H]3CCCC[C@H]32)n(C)c1=O.
What is the InChIKey of 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FDAHJPFGWQZHLF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 359.43 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40809617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).