ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride

C42H49Br2ClN6O8 — CID 158176265

IUPACethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride
SMILESCCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(Cl)c1cccnc1
InChIInChI=1S/C21H24BrN3O4.C15H21BrN2O3.C6H4ClNO/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;7-6(9)5-2-1-3-8-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);1-4H
InChIKeyFYAOPLYPZKBPSB-UHFFFAOYSA-N
MW961.15 g/mol
LogP8.00
Rot. Bonds19

About ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride

ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride (PubChem CID 158176265) has the molecular formula C42H49Br2ClN6O8 and a molecular weight of 961.15 g/mol. Its IUPAC name is ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride.

Molecular Properties

Compound Nameethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride
PubChem CID158176265
Molecular FormulaC42H49Br2ClN6O8
Molecular Weight961.15 g/mol
Exact Mass958.17
IUPAC Nameethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride
SMILESCCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(Cl)c1cccnc1
InChIInChI=1S/C21H24BrN3O4.C15H21BrN2O3.C6H4ClNO/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;7-6(9)5-2-1-3-8-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);1-4H
InChIKeyFYAOPLYPZKBPSB-UHFFFAOYSA-N
XLogP8.00
TPSA208.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.15
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride?
The IUPAC name of ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride (CID 158176265) is ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride.
What is the SMILES notation for ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride?
The canonical SMILES for ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride is CCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(Cl)c1cccnc1.
What is the InChIKey of ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride?
The InChIKey is FYAOPLYPZKBPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4.C15H21BrN2O3.C6H4ClNO/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;7-6(9)5-2-1-3-8-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);1-4H.
What are the key properties of ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride?
ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride has a molecular weight of 961.15 g/mol, XLogP of 8.00, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;pyridine-3-carbonyl chloride is sourced from PubChem (CID 158176265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).