1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione

C20H28N8O2 — CID 18767617

IUPAC1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(c5nn[nH]n5)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N8O2/c1-3-11-27-14-13(15(29)28(12-4-2)18(27)30)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17-23-25-26-24-17/h3-12H2,1-2H3,(H,21,22)(H,23,24,25,26)
InChIKeyLGMNXLUSYLAVJP-UHFFFAOYSA-N
MW412.50 g/mol
LogP1.76
Rot. Bonds6

About 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione

1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione (PubChem CID 18767617) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
PubChem CID18767617
Molecular FormulaC20H28N8O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(c5nn[nH]n5)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N8O2/c1-3-11-27-14-13(15(29)28(12-4-2)18(27)30)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17-23-25-26-24-17/h3-12H2,1-2H3,(H,21,22)(H,23,24,25,26)
InChIKeyLGMNXLUSYLAVJP-UHFFFAOYSA-N
XLogP1.76
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-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

8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
CID 20600670
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91459113
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione (CID 18767617) is 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C34CCC(c5nn[nH]n5)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione?
The InChIKey is LGMNXLUSYLAVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-3-11-27-14-13(15(29)28(12-4-2)18(27)30)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17-23-25-26-24-17/h3-12H2,1-2H3,(H,21,22)(H,23,24,25,26).
What are the key properties of 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione has a molecular weight of 412.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione is sourced from PubChem (CID 18767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).