2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile

C24H30N7O2+ — CID 118796696

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
SMILESCC(C)=CCN1/C(=[N+]2/CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ccccc1C#N)C(=O)N2C
InChIInChI=1S/C24H30N7O2/c1-16(2)10-12-30-20-21(27-23(30)29-11-6-9-19(26)15-29)28(3)24(33)31(22(20)32)14-18-8-5-4-7-17(18)13-25/h4-5,7-8,10,19-20H,6,9,11-12,14-15,26H2,1-3H3/q+1/t19-,20?/m1/s1
InChIKeyMZSXWZBLDMGWBV-FIWHBWSRSA-N
MW448.55 g/mol
LogP1.49
Rot. Bonds4

About 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile

2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile (PubChem CID 118796696) has the molecular formula C24H30N7O2+ and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
PubChem CID118796696
Molecular FormulaC24H30N7O2+
Molecular Weight448.55 g/mol
Exact Mass448.25
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
SMILESCC(C)=CCN1/C(=[N+]2/CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ccccc1C#N)C(=O)N2C
InChIInChI=1S/C24H30N7O2/c1-16(2)10-12-30-20-21(27-23(30)29-11-6-9-19(26)15-29)28(3)24(33)31(22(20)32)14-18-8-5-4-7-17(18)13-25/h4-5,7-8,10,19-20H,6,9,11-12,14-15,26H2,1-3H3/q+1/t19-,20?/m1/s1
InChIKeyMZSXWZBLDMGWBV-FIWHBWSRSA-N
XLogP1.49
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile (CID 118796696) is 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile is CC(C)=CCN1/C(=[N+]2/CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ccccc1C#N)C(=O)N2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile?
The InChIKey is MZSXWZBLDMGWBV-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H30N7O2/c1-16(2)10-12-30-20-21(27-23(30)29-11-6-9-19(26)15-29)28(3)24(33)31(22(20)32)14-18-8-5-4-7-17(18)13-25/h4-5,7-8,10,19-20H,6,9,11-12,14-15,26H2,1-3H3/q+1/t19-,20?/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile?
2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile has a molecular weight of 448.55 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118796696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).