3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid

C35H34N6O13 — CID 167653140

IUPAC3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.Cc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.O=C1CCN(c2cccc(C(=O)O)c2)C(=O)N1
InChIInChI=1S/C12H12N2O5.C12H12N2O4.C11H10N2O4/c1-19-9-3-2-7(11(16)17)6-8(9)14-5-4-10(15)13-12(14)18;1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18;14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);1-3,6H,4-5H2,(H,15,16)(H,12,14,17)
InChIKeyQWGDAQRMTFBVHF-UHFFFAOYSA-N
MW746.69 g/mol
LogP2.81
Rot. Bonds7

About 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid

3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid (PubChem CID 167653140) has the molecular formula C35H34N6O13 and a molecular weight of 746.69 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
PubChem CID167653140
Molecular FormulaC35H34N6O13
Molecular Weight746.69 g/mol
Exact Mass746.22
IUPAC Name3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.Cc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.O=C1CCN(c2cccc(C(=O)O)c2)C(=O)N1
InChIInChI=1S/C12H12N2O5.C12H12N2O4.C11H10N2O4/c1-19-9-3-2-7(11(16)17)6-8(9)14-5-4-10(15)13-12(14)18;1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18;14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);1-3,6H,4-5H2,(H,15,16)(H,12,14,17)
InChIKeyQWGDAQRMTFBVHF-UHFFFAOYSA-N
XLogP2.81
TPSA269.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid with MolForge

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Related Compounds

phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
CID 175264333
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxy-N-piperidin-4-ylbenzamide
CID 172604568
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
CID 171800273
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437
1-(2-methoxy-5-piperazin-1-ylphenyl)-1,3-diazinane-2,4-dione
CID 167463577
(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
CID 175661840
tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172604144
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171484980

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid (CID 167653140) is 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid is COc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.Cc1ccc(C(=O)O)cc1N1CCC(=O)NC1=O.O=C1CCN(c2cccc(C(=O)O)c2)C(=O)N1.
What is the InChIKey of 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
The InChIKey is QWGDAQRMTFBVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5.C12H12N2O4.C11H10N2O4/c1-19-9-3-2-7(11(16)17)6-8(9)14-5-4-10(15)13-12(14)18;1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18;14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18);1-3,6H,4-5H2,(H,15,16)(H,12,14,17).
What are the key properties of 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid?
3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid has a molecular weight of 746.69 g/mol, XLogP of 2.81, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 167653140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).