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

C25H31N5O3 — CID 25324911

IUPAC1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CC[C@H]3CCCC[C@@H]3C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O3/c1-2-27-17-26-23-22(27)24(32)30(25(33)29(23)14-18-8-4-3-5-9-18)16-21(31)28-13-12-19-10-6-7-11-20(19)15-28/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyGUBPQPRYVLWJFE-WOJBJXKFSA-N
MW449.56 g/mol
LogP2.47
Rot. Bonds5

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

1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione (PubChem CID 25324911) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
PubChem CID25324911
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CC[C@H]3CCCC[C@@H]3C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O3/c1-2-27-17-26-23-22(27)24(32)30(25(33)29(23)14-18-8-4-3-5-9-18)16-21(31)28-13-12-19-10-6-7-11-20(19)15-28/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20-/m1/s1
InChIKeyGUBPQPRYVLWJFE-WOJBJXKFSA-N
XLogP2.47
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 112818073
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
CID 17431021
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 41037751
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 9490062
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione?
The IUPAC name of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione (CID 25324911) is 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione?
The canonical SMILES for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1CC[C@H]3CCCC[C@@H]3C1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione?
The InChIKey is GUBPQPRYVLWJFE-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-2-27-17-26-23-22(27)24(32)30(25(33)29(23)14-18-8-4-3-5-9-18)16-21(31)28-13-12-19-10-6-7-11-20(19)15-28/h3-5,8-9,17,19-20H,2,6-7,10-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione?
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione has a molecular weight of 449.56 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione is sourced from PubChem (CID 25324911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).