6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate

C64H89ClN6O11 — CID 158069483

IUPAC6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(O)c1ccccc1
InChIInChI=1S/C14H12N2O3.C13H10N2O3.C7H5ClO.C7H8N2O2.C7H6O2.8C2H6/c1-19-14(18)11-7-8-12(15-9-11)16-13(17)10-5-3-2-4-6-10;16-12(9-4-2-1-3-5-9)15-11-7-6-10(8-14-11)13(17)18;8-7(9)6-4-2-1-3-5-6;1-11-7(10)5-2-3-6(8)9-4-5;8-7(9)6-4-2-1-3-5-6;8*1-2/h2-9H,1H3,(H,15,16,17);1-8H,(H,17,18)(H,14,15,16);1-5H;2-4H,1H3,(H2,8,9);1-5H,(H,8,9);8*1-2H3
InChIKeyFLQOHUFXVPFRBW-UHFFFAOYSA-N
MW1153.90 g/mol
LogP16.26
Rot. Bonds9

About 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate

6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate (PubChem CID 158069483) has the molecular formula C64H89ClN6O11 and a molecular weight of 1153.90 g/mol. Its IUPAC name is 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate.

Molecular Properties

Compound Name6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate
PubChem CID158069483
Molecular FormulaC64H89ClN6O11
Molecular Weight1153.90 g/mol
Exact Mass1152.63
IUPAC Name6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(O)c1ccccc1
InChIInChI=1S/C14H12N2O3.C13H10N2O3.C7H5ClO.C7H8N2O2.C7H6O2.8C2H6/c1-19-14(18)11-7-8-12(15-9-11)16-13(17)10-5-3-2-4-6-10;16-12(9-4-2-1-3-5-9)15-11-7-6-10(8-14-11)13(17)18;8-7(9)6-4-2-1-3-5-6;1-11-7(10)5-2-3-6(8)9-4-5;8-7(9)6-4-2-1-3-5-6;8*1-2/h2-9H,1H3,(H,15,16,17);1-8H,(H,17,18)(H,14,15,16);1-5H;2-4H,1H3,(H2,8,9);1-5H,(H,8,9);8*1-2H3
InChIKeyFLQOHUFXVPFRBW-UHFFFAOYSA-N
XLogP16.26
TPSA267.16 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.90
LogP ≤ 516.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(Ethylcarbamoylamino)-4-pyridin-3-yl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208362
5-[6-(Ethylcarbamoylamino)-4-pyridin-4-yl-3-pyridinyl]pyridine-3-carboxylic acid
CID 72712259
2-amino-3-(pyridin-2-ylcarbamoyl)benzoic acid;4-oxo-N-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-8-carboxamide;2-(trifluoromethyl)benzoyl chloride
CID 161578524
CID 139145275
CID 139145275
Methyl 6-[[3,5-bis(phenylmethoxymethyl)benzoyl]amino]pyridine-3-carboxylate
CID 58780962
4-[4-[5-[(4-Methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid
CID 59318132
Methyl 6-{[2-(1-benzylpiperidin-4-ylamino)pyridine-3-carbonyl]amino}nicotinate
CID 71495430
Ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
CID 87791155
2-[(4-Methoxycarbonylbenzoyl)amino]pyridine-3-carboxylic acid
CID 126696655
3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
CID 157254996
CID 157260430
CID 157260430
1,4-dihydroxy-6-methyl-3-phenyl-1,8-naphthyridin-2-one;ethyl 2-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-2-[(2-phenylacetyl)-phenylmethoxyamino]pyridine-3-carboxylate;ethyl 2-oxo-5-(trioxidanylsulfanyl)-1H-pyridine-3-carboxylate
CID 157287192

Frequently Asked Questions

What is the IUPAC name of 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate?
The IUPAC name of 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate (CID 158069483) is 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate.
What is the SMILES notation for 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate?
The canonical SMILES for 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate is CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(NC(=O)c2ccccc2)nc1.O=C(O)c1ccccc1.
What is the InChIKey of 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate?
The InChIKey is FLQOHUFXVPFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C13H10N2O3.C7H5ClO.C7H8N2O2.C7H6O2.8C2H6/c1-19-14(18)11-7-8-12(15-9-11)16-13(17)10-5-3-2-4-6-10;16-12(9-4-2-1-3-5-9)15-11-7-6-10(8-14-11)13(17)18;8-7(9)6-4-2-1-3-5-6;1-11-7(10)5-2-3-6(8)9-4-5;8-7(9)6-4-2-1-3-5-6;8*1-2/h2-9H,1H3,(H,15,16,17);1-8H,(H,17,18)(H,14,15,16);1-5H;2-4H,1H3,(H2,8,9);1-5H,(H,8,9);8*1-2H3.
What are the key properties of 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate?
6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate has a molecular weight of 1153.90 g/mol, XLogP of 16.26, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate is sourced from PubChem (CID 158069483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).