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

C36H38N8O3 — CID 67911277

IUPAC8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCOC(C)n1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C36H38N8O3/c1-23(26-12-6-4-7-13-26)43-34-31(35(45)44(36(43)46)24(2)47-3)42(33(37-34)28-14-8-5-9-15-28)22-25-18-20-27(21-19-25)29-16-10-11-17-30(29)32-38-40-41-39-32/h4,6-7,10-13,16-21,23-24,28H,5,8-9,14-15,22H2,1-3H3,(H,38,39,40,41)
InChIKeyYBIHLTYLLDOZQR-UHFFFAOYSA-N
MW630.75 g/mol
LogP6.08
Rot. Bonds9

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

8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911277) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911277
Molecular FormulaC36H38N8O3
Molecular Weight630.75 g/mol
Exact Mass630.31
IUPAC Name8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCOC(C)n1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C36H38N8O3/c1-23(26-12-6-4-7-13-26)43-34-31(35(45)44(36(43)46)24(2)47-3)42(33(37-34)28-14-8-5-9-15-28)22-25-18-20-27(21-19-25)29-16-10-11-17-30(29)32-38-40-41-39-32/h4,6-7,10-13,16-21,23-24,28H,5,8-9,14-15,22H2,1-3H3,(H,38,39,40,41)
InChIKeyYBIHLTYLLDOZQR-UHFFFAOYSA-N
XLogP6.08
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911737
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
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
8-cyclohexyl-3-ethyl-1-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54084999
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126
8-cyclohexyl-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54491208
8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54168737
8-cyclohexyl-3-ethyl-1-(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911511
8-cyclohexyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54559774
3-methoxy-1-(1-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911853
8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911772

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911277) is 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is COC(C)n1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)c2ccccc2)c1=O.
What is the InChIKey of 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is YBIHLTYLLDOZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-23(26-12-6-4-7-13-26)43-34-31(35(45)44(36(43)46)24(2)47-3)42(33(37-34)28-14-8-5-9-15-28)22-25-18-20-27(21-19-25)29-16-10-11-17-30(29)32-38-40-41-39-32/h4,6-7,10-13,16-21,23-24,28H,5,8-9,14-15,22H2,1-3H3,(H,38,39,40,41).
What are the key properties of 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 630.75 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).