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

C26H33N5O3 — CID 124831830

IUPACN-[(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
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@H]3CCCC[C@H]3C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-2-29-17-27-24-23(29)25(33)31(26(34)30(24)15-18-8-4-3-5-9-18)16-22(32)28-21-13-12-19-10-6-7-11-20(19)14-21/h3-5,8-9,17,19-21H,2,6-7,10-16H2,1H3,(H,28,32)/t19-,20+,21-/m1/s1
InChIKeyZCWIQUKNBYBGJV-QHAWAJNXSA-N
MW463.58 g/mol
LogP2.90
Rot. Bonds6

About 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

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 (PubChem CID 124831830) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID124831830
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[(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
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@H]3CCCC[C@H]3C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-2-29-17-27-24-23(29)25(33)31(26(34)30(24)15-18-8-4-3-5-9-18)16-22(32)28-21-13-12-19-10-6-7-11-20(19)14-21/h3-5,8-9,17,19-21H,2,6-7,10-16H2,1H3,(H,28,32)/t19-,20+,21-/m1/s1
InChIKeyZCWIQUKNBYBGJV-QHAWAJNXSA-N
XLogP2.90
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
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
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
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17394281
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 24514647
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41023747
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@H]3CCCC[C@H]3C1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZCWIQUKNBYBGJV-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-2-29-17-27-24-23(29)25(33)31(26(34)30(24)15-18-8-4-3-5-9-18)16-22(32)28-21-13-12-19-10-6-7-11-20(19)14-21/h3-5,8-9,17,19-21H,2,6-7,10-16H2,1H3,(H,28,32)/t19-,20+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124831830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).