1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone

C29H30N4O2 — CID 11202155

IUPAC1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone
SMILESCCCCc1cc2c(cc1-c1ncnc3c1ncn3Cc1ccccc1)CC(C(C)=O)(C(C)=O)C2
InChIInChI=1S/C29H30N4O2/c1-4-5-11-22-12-23-14-29(19(2)34,20(3)35)15-24(23)13-25(22)26-27-28(31-17-30-26)33(18-32-27)16-21-9-7-6-8-10-21/h6-10,12-13,17-18H,4-5,11,14-16H2,1-3H3
InChIKeyYSFOSERVOGPUMF-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.15
Rot. Bonds8

About 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone

1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone (PubChem CID 11202155) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone
PubChem CID11202155
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone
SMILESCCCCc1cc2c(cc1-c1ncnc3c1ncn3Cc1ccccc1)CC(C(C)=O)(C(C)=O)C2
InChIInChI=1S/C29H30N4O2/c1-4-5-11-22-12-23-14-29(19(2)34,20(3)35)15-24(23)13-25(22)26-27-28(31-17-30-26)33(18-32-27)16-21-9-7-6-8-10-21/h6-10,12-13,17-18H,4-5,11,14-16H2,1-3H3
InChIKeyYSFOSERVOGPUMF-UHFFFAOYSA-N
XLogP5.15
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-(dimethylamino)phenyl]carbamate
CID 154716907
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone?
The IUPAC name of 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone (CID 11202155) is 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone is CCCCc1cc2c(cc1-c1ncnc3c1ncn3Cc1ccccc1)CC(C(C)=O)(C(C)=O)C2.
What is the InChIKey of 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone?
The InChIKey is YSFOSERVOGPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-4-5-11-22-12-23-14-29(19(2)34,20(3)35)15-24(23)13-25(22)26-27-28(31-17-30-26)33(18-32-27)16-21-9-7-6-8-10-21/h6-10,12-13,17-18H,4-5,11,14-16H2,1-3H3.
What are the key properties of 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone?
1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone has a molecular weight of 466.59 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-5-(9-benzylpurin-6-yl)-6-butyl-1,3-dihydroinden-2-yl]ethanone is sourced from PubChem (CID 11202155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).