8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione

C20H34N7O4+ — CID 74580979

IUPAC8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C20H34N7O4/c1-22-18-17(19(29)23(2)20(22)30)27(8-7-25-10-13-31-14-11-25)16(21-18)15-26-5-3-24(4-6-26)9-12-28/h17,28H,3-15H2,1-2H3/q+1
InChIKeySELHBKQHPXQODV-UHFFFAOYSA-N
MW436.54 g/mol
LogP-2.36
Rot. Bonds7

About 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione

8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74580979) has the molecular formula C20H34N7O4+ and a molecular weight of 436.54 g/mol. Its IUPAC name is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74580979
Molecular FormulaC20H34N7O4+
Molecular Weight436.54 g/mol
Exact Mass436.27
IUPAC Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C20H34N7O4/c1-22-18-17(19(29)23(2)20(22)30)27(8-7-25-10-13-31-14-11-25)16(21-18)15-26-5-3-24(4-6-26)9-12-28/h17,28H,3-15H2,1-2H3/q+1
InChIKeySELHBKQHPXQODV-UHFFFAOYSA-N
XLogP-2.36
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
Ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282226
3,4,9-Trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284017
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
3,9-Dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329038
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-morpholin-4-ylethyl)-4,5-dihydropurine-2,6-dione
CID 74443574
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74473444

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (CID 74580979) is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCN2CCOCC2)N(C)C1=O.
What is the InChIKey of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is SELHBKQHPXQODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N7O4/c1-22-18-17(19(29)23(2)20(22)30)27(8-7-25-10-13-31-14-11-25)16(21-18)15-26-5-3-24(4-6-26)9-12-28/h17,28H,3-15H2,1-2H3/q+1.
What are the key properties of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 436.54 g/mol, XLogP of -2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74580979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).