2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

C94H92N18O5 — CID 158357434

IUPAC2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESNCCc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(Cc1ccc(CCNC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C47H45N9O2.C28H29N5O.C19H18N4O2/c57-46(38-17-19-44(53-28-38)34-55(30-40-9-1-5-22-48-40)31-41-10-2-6-23-49-41)27-37-15-13-36(14-16-37)21-26-52-47(58)39-18-20-45(54-29-39)35-56(32-42-11-3-7-24-50-42)33-43-12-4-8-25-51-43;29-14-13-22-7-9-23(10-8-22)17-28(34)24-11-12-27(32-18-24)21-33(19-25-5-1-3-15-30-25)20-26-6-2-4-16-31-26;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-20,22-25,28-29H,21,26-27,30-35H2,(H,52,58);1-12,15-16,18H,13-14,17,19-21,29H2;1-11H,12-14H2,(H,24,25)
InChIKeyGTAZBXVDSIUVGS-UHFFFAOYSA-N
MW1553.89 g/mol
LogP13.63
Rot. Bonds37

About 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 158357434) has the molecular formula C94H92N18O5 and a molecular weight of 1553.89 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID158357434
Molecular FormulaC94H92N18O5
Molecular Weight1553.89 g/mol
Exact Mass1552.75
IUPAC Name2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESNCCc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(Cc1ccc(CCNC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C47H45N9O2.C28H29N5O.C19H18N4O2/c57-46(38-17-19-44(53-28-38)34-55(30-40-9-1-5-22-48-40)31-41-10-2-6-23-49-41)27-37-15-13-36(14-16-37)21-26-52-47(58)39-18-20-45(54-29-39)35-56(32-42-11-3-7-24-50-42)33-43-12-4-8-25-51-43;29-14-13-22-7-9-23(10-8-22)17-28(34)24-11-12-27(32-18-24)21-33(19-25-5-1-3-15-30-25)20-26-6-2-4-16-31-26;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-20,22-25,28-29H,21,26-27,30-35H2,(H,52,58);1-12,15-16,18H,13-14,17,19-21,29H2;1-11H,12-14H2,(H,24,25)
InChIKeyGTAZBXVDSIUVGS-UHFFFAOYSA-N
XLogP13.63
TPSA294.20 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.89
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4'-(4-Carboxyphenyl)-[2,2':6',2''-terpyridine]-5,5''-dicarboxylic acid
CID 132543308
4-[4-[[6-(3-Fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 90747327
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
Tert-butyl 4-[5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 160056896
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
CID 161155562
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007
4-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167538547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (CID 158357434) is 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is NCCc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(Cc1ccc(CCNC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is GTAZBXVDSIUVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N9O2.C28H29N5O.C19H18N4O2/c57-46(38-17-19-44(53-28-38)34-55(30-40-9-1-5-22-48-40)31-41-10-2-6-23-49-41)27-37-15-13-36(14-16-37)21-26-52-47(58)39-18-20-45(54-29-39)35-56(32-42-11-3-7-24-50-42)33-43-12-4-8-25-51-43;29-14-13-22-7-9-23(10-8-22)17-28(34)24-11-12-27(32-18-24)21-33(19-25-5-1-3-15-30-25)20-26-6-2-4-16-31-26;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-20,22-25,28-29H,21,26-27,30-35H2,(H,52,58);1-12,15-16,18H,13-14,17,19-21,29H2;1-11H,12-14H2,(H,24,25).
What are the key properties of 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 1553.89 g/mol, XLogP of 13.63, 37 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethanone;6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]ethyl]pyridine-3-carboxamide;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158357434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).