N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride

C73H80BBrCl8N14O13S — CID 160628172

IUPACN-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.Cl.Cl.Cl.O=C(Cl)c1cncc(-c2cccnc2)c1.O=C(O)c1cncc(-c2cccnc2)c1.O=S(Cl)Cl.OB(O)c1cccnc1
InChIInChI=1S/C18H20N4O2.C13H12N2O2.C11H7ClN2O.C11H8N2O2.C8H8BrNO2.C7H14N2O.C5H6BNO2.Cl2OS.5ClH/c1-13(2)17(23)21-7-4-8-22-18(24)16-9-15(11-20-12-16)14-5-3-6-19-10-14;1-2-17-13(16)12-6-11(8-15-9-12)10-4-3-5-14-7-10;12-11(15)10-4-9(6-14-7-10)8-2-1-3-13-5-8;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;1-6(2)7(10)9-5-3-4-8;8-6(9)5-2-1-3-7-4-5;1-4(2)3;;;;;/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,21,23)(H,22,24);3-9H,2H2,1H3;1-7H;1-7H,(H,14,15);3-5H,2H2,1H3;1,3-5,8H2,2H3,(H,9,10);1-4,8-9H;;5*1H
InChIKeyLQPCFSFMZFXJGT-UHFFFAOYSA-N
MW1767.93 g/mol
LogP12.60
Rot. Bonds21

About N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride

N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride (PubChem CID 160628172) has the molecular formula C73H80BBrCl8N14O13S and a molecular weight of 1767.93 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride
PubChem CID160628172
Molecular FormulaC73H80BBrCl8N14O13S
Molecular Weight1767.93 g/mol
Exact Mass1762.25
IUPAC NameN-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.Cl.Cl.Cl.O=C(Cl)c1cncc(-c2cccnc2)c1.O=C(O)c1cncc(-c2cccnc2)c1.O=S(Cl)Cl.OB(O)c1cccnc1
InChIInChI=1S/C18H20N4O2.C13H12N2O2.C11H7ClN2O.C11H8N2O2.C8H8BrNO2.C7H14N2O.C5H6BNO2.Cl2OS.5ClH/c1-13(2)17(23)21-7-4-8-22-18(24)16-9-15(11-20-12-16)14-5-3-6-19-10-14;1-2-17-13(16)12-6-11(8-15-9-12)10-4-3-5-14-7-10;12-11(15)10-4-9(6-14-7-10)8-2-1-3-13-5-8;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;1-6(2)7(10)9-5-3-4-8;8-6(9)5-2-1-3-7-4-5;1-4(2)3;;;;;/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,21,23)(H,22,24);3-9H,2H2,1H3;1-7H;1-7H,(H,14,15);3-5H,2H2,1H3;1,3-5,8H2,2H3,(H,9,10);1-4,8-9H;;5*1H
InChIKeyLQPCFSFMZFXJGT-UHFFFAOYSA-N
XLogP12.60
TPSA406.72 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.93
LogP ≤ 512.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride (CID 160628172) is N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride is C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(-c2cccnc2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.Cl.Cl.Cl.O=C(Cl)c1cncc(-c2cccnc2)c1.O=C(O)c1cncc(-c2cccnc2)c1.O=S(Cl)Cl.OB(O)c1cccnc1.
What is the InChIKey of N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride?
The InChIKey is LQPCFSFMZFXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C13H12N2O2.C11H7ClN2O.C11H8N2O2.C8H8BrNO2.C7H14N2O.C5H6BNO2.Cl2OS.5ClH/c1-13(2)17(23)21-7-4-8-22-18(24)16-9-15(11-20-12-16)14-5-3-6-19-10-14;1-2-17-13(16)12-6-11(8-15-9-12)10-4-3-5-14-7-10;12-11(15)10-4-9(6-14-7-10)8-2-1-3-13-5-8;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;1-6(2)7(10)9-5-3-4-8;8-6(9)5-2-1-3-7-4-5;1-4(2)3;;;;;/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,21,23)(H,22,24);3-9H,2H2,1H3;1-7H;1-7H,(H,14,15);3-5H,2H2,1H3;1,3-5,8H2,2H3,(H,9,10);1-4,8-9H;;5*1H.
What are the key properties of N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride?
N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride has a molecular weight of 1767.93 g/mol, XLogP of 12.60, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride is sourced from PubChem (CID 160628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).