8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine

C32H36N8O — CID 67911221

IUPAC8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
SMILESCCC1N=C2C(=CN(C(C)c3ccccc3)CN2C(C)OC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H36N8O/c1-5-30-33-32-29(20-38(21-40(32)23(3)41-4)22(2)25-11-7-6-8-12-25)39(30)19-24-15-17-26(18-16-24)27-13-9-10-14-28(27)31-34-36-37-35-31/h6-18,20,22-23,30H,5,19,21H2,1-4H3,(H,34,35,36,37)
InChIKeyNYQDNBDLOBGANU-UHFFFAOYSA-N
MW548.70 g/mol
LogP5.65
Rot. Bonds9

About 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine

8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (PubChem CID 67911221) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.

Molecular Properties

Compound Name8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
PubChem CID67911221
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
SMILESCCC1N=C2C(=CN(C(C)c3ccccc3)CN2C(C)OC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H36N8O/c1-5-30-33-32-29(20-38(21-40(32)23(3)41-4)22(2)25-11-7-6-8-12-25)39(30)19-24-15-17-26(18-16-24)27-13-9-10-14-28(27)31-34-36-37-35-31/h6-18,20,22-23,30H,5,19,21H2,1-4H3,(H,34,35,36,37)
InChIKeyNYQDNBDLOBGANU-UHFFFAOYSA-N
XLogP5.65
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911496
1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911993
methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911205
1-(1-methoxyethyl)-3-(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911105
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
3-[3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]propan-1-ol
CID 67911175
methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911034
8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911277
1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911782
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
CID 140532537
5-[2-[4-(dimethoxymethyl)phenyl]phenyl]-2H-tetrazole
CID 59263962
5-[2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-propyl-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67870599

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The IUPAC name of 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (CID 67911221) is 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.
What is the SMILES notation for 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The canonical SMILES for 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is CCC1N=C2C(=CN(C(C)c3ccccc3)CN2C(C)OC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The InChIKey is NYQDNBDLOBGANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c1-5-30-33-32-29(20-38(21-40(32)23(3)41-4)22(2)25-11-7-6-8-12-25)39(30)19-24-15-17-26(18-16-24)27-13-9-10-14-28(27)31-34-36-37-35-31/h6-18,20,22-23,30H,5,19,21H2,1-4H3,(H,34,35,36,37).
What are the key properties of 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine has a molecular weight of 548.70 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is sourced from PubChem (CID 67911221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).