(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile

C22H29N5O2 — CID 18767654

IUPAC(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
SMILESCCCn1c(=O)c2[nH]c(C34CCC(/C=C/C#N)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H29N5O2/c1-3-14-26-17-16(18(28)27(15-4-2)20(26)29)24-19(25-17)22-10-7-21(8-11-22,9-12-22)6-5-13-23/h5-6H,3-4,7-12,14-15H2,1-2H3,(H,24,25)/b6-5+
InChIKeyPFLLLVNLSOVGBZ-AATRIKPKSA-N
MW395.51 g/mol
LogP3.38
Rot. Bonds6

About (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile

(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile (PubChem CID 18767654) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
PubChem CID18767654
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
SMILESCCCn1c(=O)c2[nH]c(C34CCC(/C=C/C#N)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H29N5O2/c1-3-14-26-17-16(18(28)27(15-4-2)20(26)29)24-19(25-17)22-10-7-21(8-11-22,9-12-22)6-5-13-23/h5-6H,3-4,7-12,14-15H2,1-2H3,(H,24,25)/b6-5+
InChIKeyPFLLLVNLSOVGBZ-AATRIKPKSA-N
XLogP3.38
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile with MolForge

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Related Compounds

8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91459113
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
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
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
(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
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile (CID 18767654) is (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile is CCCn1c(=O)c2[nH]c(C34CCC(/C=C/C#N)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile?
The InChIKey is PFLLLVNLSOVGBZ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-14-26-17-16(18(28)27(15-4-2)20(26)29)24-19(25-17)22-10-7-21(8-11-22,9-12-22)6-5-13-23/h5-6H,3-4,7-12,14-15H2,1-2H3,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile?
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile has a molecular weight of 395.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile is sourced from PubChem (CID 18767654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).