8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C30H28N8O2 — CID 54454720

IUPAC8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)n(-c2ccccc2)c(=O)c2c1nc(CC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H28N8O2/c1-3-18-36-28-26(29(39)38(30(36)40)22-10-6-5-7-11-22)37(25(4-2)31-28)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17H,3-4,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyWXJJURLGQADYDV-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.22
Rot. Bonds8

About 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54454720) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID54454720
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)n(-c2ccccc2)c(=O)c2c1nc(CC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H28N8O2/c1-3-18-36-28-26(29(39)38(30(36)40)22-10-6-5-7-11-22)37(25(4-2)31-28)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17H,3-4,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyWXJJURLGQADYDV-UHFFFAOYSA-N
XLogP4.22
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54150237
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
1,8-dimethyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54120896
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54050249
methyl 2-[8-ethyl-2,6-dioxo-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54515377

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54454720) is 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCn1c(=O)n(-c2ccccc2)c(=O)c2c1nc(CC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is WXJJURLGQADYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-3-18-36-28-26(29(39)38(30(36)40)22-10-6-5-7-11-22)37(25(4-2)31-28)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17H,3-4,18-19H2,1-2H3,(H,32,33,34,35).
What are the key properties of 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 532.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54454720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).