7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione

C21H26N5O6+ — CID 3434244

IUPAC7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione
SMILESCOc1ccc(C(=O)C[n+]2c(N3CCOCC3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H25N5O6/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-7-9-32-10-8-25)12-14(27)13-5-6-15(30-3)16(11-13)31-4/h5-6,11H,7-10,12H2,1-4H3/p+1
InChIKeyUFTUWRRKKYFJEE-UHFFFAOYSA-O
MW444.47 g/mol
LogP-0.41
Rot. Bonds6

About 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione

7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione (PubChem CID 3434244) has the molecular formula C21H26N5O6+ and a molecular weight of 444.47 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione
PubChem CID3434244
Molecular FormulaC21H26N5O6+
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione
SMILESCOc1ccc(C(=O)C[n+]2c(N3CCOCC3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H25N5O6/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-7-9-32-10-8-25)12-14(27)13-5-6-15(30-3)16(11-13)31-4/h5-6,11H,7-10,12H2,1-4H3/p+1
InChIKeyUFTUWRRKKYFJEE-UHFFFAOYSA-O
XLogP-0.41
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7-(furan-2-yl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 42100022
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 16552244
4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-morpholin-4-yl-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-5-one
CID 39859306

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione (CID 3434244) is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione is COc1ccc(C(=O)C[n+]2c(N3CCOCC3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione?
The InChIKey is UFTUWRRKKYFJEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O6/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-7-9-32-10-8-25)12-14(27)13-5-6-15(30-3)16(11-13)31-4/h5-6,11H,7-10,12H2,1-4H3/p+1.
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione?
7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione has a molecular weight of 444.47 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 3434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).