methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate

C29H36N8O2 — CID 67911034

IUPACmethyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
SMILESCCCCC1N=C2C(=CN(CC(=O)OC)CN2CCC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36N8O2/c1-4-6-11-26-30-29-25(18-35(19-27(38)39-3)20-36(29)16-5-2)37(26)17-21-12-14-22(15-13-21)23-9-7-8-10-24(23)28-31-33-34-32-28/h7-10,12-15,18,26H,4-6,11,16-17,19-20H2,1-3H3,(H,31,32,33,34)
InChIKeyNXHFRUWMJFALAS-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.26
Rot. Bonds11

About methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate

methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate (PubChem CID 67911034) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
PubChem CID67911034
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Namemethyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
SMILESCCCCC1N=C2C(=CN(CC(=O)OC)CN2CCC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36N8O2/c1-4-6-11-26-30-29-25(18-35(19-27(38)39-3)20-36(29)16-5-2)37(26)17-21-12-14-22(15-13-21)23-9-7-8-10-24(23)28-31-33-34-32-28/h7-10,12-15,18,26H,4-6,11,16-17,19-20H2,1-3H3,(H,31,32,33,34)
InChIKeyNXHFRUWMJFALAS-UHFFFAOYSA-N
XLogP4.26
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911205
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
1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911993
1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-2-one
CID 70234168
1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911496
8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911221
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
CID 140532537
disodium;hydride;methyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 173336294
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3a,7a-dihydrobenzimidazole-4-carboxylic acid
CID 23590369
2-butyl-5-(1,3-dioxan-2-yl)-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,5-dihydroimidazo[4,5-b]pyridine
CID 67762749
ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 54711708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The IUPAC name of methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate (CID 67911034) is methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate.
What is the SMILES notation for methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The canonical SMILES for methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate is CCCCC1N=C2C(=CN(CC(=O)OC)CN2CCC)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
The InChIKey is NXHFRUWMJFALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-4-6-11-26-30-29-25(18-35(19-27(38)39-3)20-36(29)16-5-2)37(26)17-21-12-14-22(15-13-21)23-9-7-8-10-24(23)28-31-33-34-32-28/h7-10,12-15,18,26H,4-6,11,16-17,19-20H2,1-3H3,(H,31,32,33,34).
What are the key properties of methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate?
methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate has a molecular weight of 528.66 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate is sourced from PubChem (CID 67911034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).