tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

C51H48N6O12Sm — CID 139213300

IUPACtris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C17H16N2O4.Sm/c3*1-3-18-16(21)14-8-13(9-15(19-14)17(22)23)12-6-4-11(5-7-12)10(2)20;/h3*4-9H,3H2,1-2H3,(H,18,21)(H,22,23);
InChIKeyBMNHOARSKSRKPL-UHFFFAOYSA-N
MW1087.33 g/mol
LogP7.20
Rot. Bonds15

About tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213300) has the molecular formula C51H48N6O12Sm and a molecular weight of 1087.33 g/mol. Its IUPAC name is tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213300
Molecular FormulaC51H48N6O12Sm
Molecular Weight1087.33 g/mol
Exact Mass1088.25
IUPAC Nametris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C17H16N2O4.Sm/c3*1-3-18-16(21)14-8-13(9-15(19-14)17(22)23)12-6-4-11(5-7-12)10(2)20;/h3*4-9H,3H2,1-2H3,(H,18,21)(H,22,23);
InChIKeyBMNHOARSKSRKPL-UHFFFAOYSA-N
XLogP7.20
TPSA289.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.33
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

6-(Ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 139213284
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
4-[3-[2-[(3,4-Difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid
CID 69244825
4-[4-[[4-(1-Cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]benzoic acid
CID 44215521
4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134816190
6-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155783393
2-N,6-N-bis[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 11801463
6-((1-(Naphthalen-2-yl)ethyl)carbamoyl)picolinic acid
CID 139044290
6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid
CID 139044291

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213300) is tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(C)=O)cc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is BMNHOARSKSRKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H16N2O4.Sm/c3*1-3-18-16(21)14-8-13(9-15(19-14)17(22)23)12-6-4-11(5-7-12)10(2)20;/h3*4-9H,3H2,1-2H3,(H,18,21)(H,22,23);.
What are the key properties of tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1087.33 g/mol, XLogP of 7.20, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).