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

C36H38N8O2 — CID 67911564

IUPAC1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCCCc1nc2c(c(=O)n(CC3CC3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H38N8O2/c1-3-4-6-15-31-37-34-32(35(45)43(23-25-16-17-25)36(46)44(34)24(2)27-11-7-5-8-12-27)42(31)22-26-18-20-28(21-19-26)29-13-9-10-14-30(29)33-38-40-41-39-33/h5,7-14,18-21,24-25H,3-4,6,15-17,22-23H2,1-2H3,(H,38,39,40,41)
InChIKeyGMEDZFHIYZOXGL-UHFFFAOYSA-N
MW614.75 g/mol
LogP6.01
Rot. Bonds12

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

1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911564) has the molecular formula C36H38N8O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911564
Molecular FormulaC36H38N8O2
Molecular Weight614.75 g/mol
Exact Mass614.31
IUPAC Name1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCCCc1nc2c(c(=O)n(CC3CC3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H38N8O2/c1-3-4-6-15-31-37-34-32(35(45)43(23-25-16-17-25)36(46)44(34)24(2)27-11-7-5-8-12-27)42(31)22-26-18-20-28(21-19-26)29-13-9-10-14-30(29)33-38-40-41-39-33/h5,7-14,18-21,24-25H,3-4,6,15-17,22-23H2,1-2H3,(H,38,39,40,41)
InChIKeyGMEDZFHIYZOXGL-UHFFFAOYSA-N
XLogP6.01
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
3-(cyclopropylmethyl)-1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54210835
3-(cyclopropylmethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54130686
methyl 2-[8-butyl-1-(cyclopropylmethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 57188447
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
methyl 2-[2,6-dioxo-3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911881
3-(cyclopropylmethyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54524998
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911994

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911564) is 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCCCc1nc2c(c(=O)n(CC3CC3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is GMEDZFHIYZOXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O2/c1-3-4-6-15-31-37-34-32(35(45)43(23-25-16-17-25)36(46)44(34)24(2)27-11-7-5-8-12-27)42(31)22-26-18-20-28(21-19-26)29-13-9-10-14-30(29)33-38-40-41-39-33/h5,7-14,18-21,24-25H,3-4,6,15-17,22-23H2,1-2H3,(H,38,39,40,41).
What are the key properties of 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 614.75 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).