1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine

C28H34BrN5O7 — CID 70207337

IUPAC1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine
SMILESCCNCC.Cc1cc(-n2nc(C(=O)N3CCCC(C(=O)O)C3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C24H23BrN4O7.C4H11N/c1-12-8-15(9-13(2)20(12)36-16-5-6-18(30)17(25)10-16)29-24(35)26-21(31)19(27-29)22(32)28-7-3-4-14(11-28)23(33)34;1-3-5-4-2/h5-6,8-10,14,30H,3-4,7,11H2,1-2H3,(H,33,34)(H,26,31,35);5H,3-4H2,1-2H3
InChIKeyQOVSLJOPONUKJZ-UHFFFAOYSA-N
MW632.51 g/mol
LogP3.35
Rot. Bonds7

About 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine

1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine (PubChem CID 70207337) has the molecular formula C28H34BrN5O7 and a molecular weight of 632.51 g/mol. Its IUPAC name is 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine.

Molecular Properties

Compound Name1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine
PubChem CID70207337
Molecular FormulaC28H34BrN5O7
Molecular Weight632.51 g/mol
Exact Mass631.16
IUPAC Name1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine
SMILESCCNCC.Cc1cc(-n2nc(C(=O)N3CCCC(C(=O)O)C3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C24H23BrN4O7.C4H11N/c1-12-8-15(9-13(2)20(12)36-16-5-6-18(30)17(25)10-16)29-24(35)26-21(31)19(27-29)22(32)28-7-3-4-14(11-28)23(33)34;1-3-5-4-2/h5-6,8-10,14,30H,3-4,7,11H2,1-2H3,(H,33,34)(H,26,31,35);5H,3-4H2,1-2H3
InChIKeyQOVSLJOPONUKJZ-UHFFFAOYSA-N
XLogP3.35
TPSA166.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.51
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine with MolForge

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Related Compounds

2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339583
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90884121
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 91446610
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
1-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 120512556
(3S)-1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119113579
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842
(3S)-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
CID 124698920
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837
5,6-dimethyl-3-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25455356

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine?
The IUPAC name of 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine (CID 70207337) is 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine.
What is the SMILES notation for 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine?
The canonical SMILES for 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine is CCNCC.Cc1cc(-n2nc(C(=O)N3CCCC(C(=O)O)C3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1.
What is the InChIKey of 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine?
The InChIKey is QOVSLJOPONUKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O7.C4H11N/c1-12-8-15(9-13(2)20(12)36-16-5-6-18(30)17(25)10-16)29-24(35)26-21(31)19(27-29)22(32)28-7-3-4-14(11-28)23(33)34;1-3-5-4-2/h5-6,8-10,14,30H,3-4,7,11H2,1-2H3,(H,33,34)(H,26,31,35);5H,3-4H2,1-2H3.
What are the key properties of 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine?
1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine has a molecular weight of 632.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 70207337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).