N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate

C93H94ClN19O10 — CID 158009127

IUPACN-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C)[n+]([O-])c1.COC(=O)c1ccc(C)nc1.COC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.NCCCNC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.c1ccc(CNC(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/C27H29N7O.C25H23N5O2.C17H16N4.C8H8ClNO2.C8H9NO3.C8H9NO2/c28-13-7-17-32-27(35)21-11-12-23(33-18-21)20-34(19-22-8-1-4-14-29-22)26(24-9-2-5-15-30-24)25-10-3-6-16-31-25;1-32-25(31)19-11-12-21(29-16-19)18-30(17-20-8-2-5-13-26-20)24(22-9-3-6-14-27-22)23-10-4-7-15-28-23;1-4-10-18-14(7-1)13-21-17(15-8-2-5-11-19-15)16-9-3-6-12-20-16;1-12-8(11)6-2-3-7(4-9)10-5-6;1-6-3-4-7(5-9(6)11)8(10)12-2;1-6-3-4-7(5-9-6)8(10)11-2/h1-6,8-12,14-16,18,26H,7,13,17,19-20,28H2,(H,32,35);2-16,24H,17-18H2,1H3;1-12,17,21H,13H2;2-3,5H,4H2,1H3;3-5H,1-2H3;3-5H,1-2H3
InChIKeyFEQXQJMJDNFDHF-UHFFFAOYSA-N
MW1673.35 g/mol
LogP12.93
Rot. Bonds28

About N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate

N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate (PubChem CID 158009127) has the molecular formula C93H94ClN19O10 and a molecular weight of 1673.35 g/mol. Its IUPAC name is N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound NameN-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate
PubChem CID158009127
Molecular FormulaC93H94ClN19O10
Molecular Weight1673.35 g/mol
Exact Mass1671.71
IUPAC NameN-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C)[n+]([O-])c1.COC(=O)c1ccc(C)nc1.COC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.NCCCNC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.c1ccc(CNC(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/C27H29N7O.C25H23N5O2.C17H16N4.C8H8ClNO2.C8H9NO3.C8H9NO2/c28-13-7-17-32-27(35)21-11-12-23(33-18-21)20-34(19-22-8-1-4-14-29-22)26(24-9-2-5-15-30-24)25-10-3-6-16-31-25;1-32-25(31)19-11-12-21(29-16-19)18-30(17-20-8-2-5-13-26-20)24(22-9-3-6-14-27-22)23-10-4-7-15-28-23;1-4-10-18-14(7-1)13-21-17(15-8-2-5-11-19-15)16-9-3-6-12-20-16;1-12-8(11)6-2-3-7(4-9)10-5-6;1-6-3-4-7(5-9(6)11)8(10)12-2;1-6-3-4-7(5-9-6)8(10)11-2/h1-6,8-12,14-16,18,26H,7,13,17,19-20,28H2,(H,32,35);2-16,24H,17-18H2,1H3;1-12,17,21H,13H2;2-3,5H,4H2,1H3;3-5H,1-2H3;3-5H,1-2H3
InChIKeyFEQXQJMJDNFDHF-UHFFFAOYSA-N
XLogP12.93
TPSA373.34 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.35
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate
CID 139164240
Methyl 6-[[dipyridin-2-ylmethyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 10814689
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
Methyl 6-[2-[3,5,6-tris[2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 53691201
6-(((di-pyridin-2-yl-methyl)-pyridin-2-ylmethyl-amino)-methyl)nicotinic Acid Methyl Ester
CID 59888431
methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 157165337
6-Methoxycarbonylpyridine-3-carboxylic acid;methyl 5-carbonochloridoylpyridine-2-carboxylate;methyl 5-(morpholine-4-carbonyl)pyridine-2-carboxylate;morpholine;5-(morpholine-4-carbonyl)pyridine-2-carboxylic acid
CID 157361510
6-[[Bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157373503
tert-butyl (2R,6S)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-phenylsulfamoyl]-2,6-dimethylpiperazine-1-carboxylate;methyl 6-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate;hydrochloride
CID 157783885
6-[[Bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methyl 6-[[(5-acetyl-2-pyridinyl)methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 157864019
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylpyridine-4-carboxamide;methyl 6-[[N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 157959823

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate?
The IUPAC name of N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate (CID 158009127) is N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate.
What is the SMILES notation for N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate?
The canonical SMILES for N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate is COC(=O)c1ccc(C)[n+]([O-])c1.COC(=O)c1ccc(C)nc1.COC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.NCCCNC(=O)c1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1.c1ccc(CNC(c2ccccn2)c2ccccn2)nc1.
What is the InChIKey of N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate?
The InChIKey is FEQXQJMJDNFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O.C25H23N5O2.C17H16N4.C8H8ClNO2.C8H9NO3.C8H9NO2/c28-13-7-17-32-27(35)21-11-12-23(33-18-21)20-34(19-22-8-1-4-14-29-22)26(24-9-2-5-15-30-24)25-10-3-6-16-31-25;1-32-25(31)19-11-12-21(29-16-19)18-30(17-20-8-2-5-13-26-20)24(22-9-3-6-14-27-22)23-10-4-7-15-28-23;1-4-10-18-14(7-1)13-21-17(15-8-2-5-11-19-15)16-9-3-6-12-20-16;1-12-8(11)6-2-3-7(4-9)10-5-6;1-6-3-4-7(5-9(6)11)8(10)12-2;1-6-3-4-7(5-9-6)8(10)11-2/h1-6,8-12,14-16,18,26H,7,13,17,19-20,28H2,(H,32,35);2-16,24H,17-18H2,1H3;1-12,17,21H,13H2;2-3,5H,4H2,1H3;3-5H,1-2H3;3-5H,1-2H3.
What are the key properties of N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate?
N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate has a molecular weight of 1673.35 g/mol, XLogP of 12.93, 28 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;1,1-dipyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 158009127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).