5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C160H134Cl10N20O19 — CID 159713158

IUPAC5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCC(C)CC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCC(O)CC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCCCC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCOCC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCc6ccccn6)cc5Cl)c4C)c3C)c(Cl)cc2C(=O)CCc2ccncn2)c1
InChIInChI=1S/C56H46Cl2N8O5.C53H46Cl4N6O7.C51H42Cl4N6O7/c1-36-41(33-70-55-22-53(68-31-39-18-38(24-59)25-62-26-39)43(20-50(55)57)28-64-29-45-10-4-5-16-65-45)8-6-11-47(36)48-12-7-9-42(37(48)2)34-71-56-23-54(69-32-40-19-46(60-3)30-63-27-40)49(21-51(56)58)52(67)14-13-44-15-17-61-35-66-44;1-32-9-13-62(14-10-32)52(65)42-19-44(54)48(21-46(42)67-28-34-17-33(23-58)24-60-25-34)69-30-36-5-3-7-40(50(36)56)41-8-4-6-37(51(41)57)31-70-49-22-47(68-29-35-18-38(59-2)27-61-26-35)43(20-45(49)55)53(66)63-15-11-39(64)12-16-63;1-57-37-18-34(26-59-27-37)29-66-45-22-47(43(53)20-41(45)51(63)61-13-15-64-16-14-61)68-31-36-8-6-10-39(49(36)55)38-9-5-7-35(48(38)54)30-67-46-21-44(65-28-33-17-32(23-56)24-58-25-33)40(19-42(46)52)50(62)60-11-3-2-4-12-60/h4-12,15-23,25-27,30,35,64H,13-14,28-29,31-34H2,1-2H3;3-8,17-22,24-27,32,39,64H,9-16,28-31H2,1H3;5-10,17-22,24-27H,2-4,11-16,28-31H2
InChIKeyMZCCXFJAPRPPBF-UHFFFAOYSA-N
MW2995.48 g/mol
LogP35.65
Rot. Bonds51

About 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 159713158) has the molecular formula C160H134Cl10N20O19 and a molecular weight of 2995.48 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID159713158
Molecular FormulaC160H134Cl10N20O19
Molecular Weight2995.48 g/mol
Exact Mass2988.70
IUPAC Name5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCC(C)CC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCC(O)CC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCCCC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCOCC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCc6ccccn6)cc5Cl)c4C)c3C)c(Cl)cc2C(=O)CCc2ccncn2)c1
InChIInChI=1S/C56H46Cl2N8O5.C53H46Cl4N6O7.C51H42Cl4N6O7/c1-36-41(33-70-55-22-53(68-31-39-18-38(24-59)25-62-26-39)43(20-50(55)57)28-64-29-45-10-4-5-16-65-45)8-6-11-47(36)48-12-7-9-42(37(48)2)34-71-56-23-54(69-32-40-19-46(60-3)30-63-27-40)49(21-51(56)58)52(67)14-13-44-15-17-61-35-66-44;1-32-9-13-62(14-10-32)52(65)42-19-44(54)48(21-46(42)67-28-34-17-33(23-58)24-60-25-34)69-30-36-5-3-7-40(50(36)56)41-8-4-6-37(51(41)57)31-70-49-22-47(68-29-35-18-38(59-2)27-61-26-35)43(20-45(49)55)53(66)63-15-11-39(64)12-16-63;1-57-37-18-34(26-59-27-37)29-66-45-22-47(43(53)20-41(45)51(63)61-13-15-64-16-14-61)68-31-36-8-6-10-39(49(36)55)38-9-5-7-35(48(38)54)30-67-46-21-44(65-28-33-17-32(23-56)24-58-25-33)40(19-42(46)52)50(62)60-11-3-2-4-12-60/h4-12,15-23,25-27,30,35,64H,13-14,28-29,31-34H2,1-2H3;3-8,17-22,24-27,32,39,64H,9-16,28-31H2,1H3;5-10,17-22,24-27H,2-4,11-16,28-31H2
InChIKeyMZCCXFJAPRPPBF-UHFFFAOYSA-N
XLogP35.65
TPSA451.02 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002995.48
LogP ≤ 535.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile 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

3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid
CID 129020982
4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid
CID 140846923
[1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium
CID 163776298
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane
CID 160616636
(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
CID 148792095
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[3-[3-[4-(3-hydroxypyrrolidin-1-yl)butyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020535
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860
3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide
CID 129049805
2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 142298874
3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 129031346
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 167160174

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 159713158) is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCC(C)CC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCC(O)CC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCCCC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCOCC2)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCc6ccccn6)cc5Cl)c4C)c3C)c(Cl)cc2C(=O)CCc2ccncn2)c1.
What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is MZCCXFJAPRPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46Cl2N8O5.C53H46Cl4N6O7.C51H42Cl4N6O7/c1-36-41(33-70-55-22-53(68-31-39-18-38(24-59)25-62-26-39)43(20-50(55)57)28-64-29-45-10-4-5-16-65-45)8-6-11-47(36)48-12-7-9-42(37(48)2)34-71-56-23-54(69-32-40-19-46(60-3)30-63-27-40)49(21-51(56)58)52(67)14-13-44-15-17-61-35-66-44;1-32-9-13-62(14-10-32)52(65)42-19-44(54)48(21-46(42)67-28-34-17-33(23-58)24-60-25-34)69-30-36-5-3-7-40(50(36)56)41-8-4-6-37(51(41)57)31-70-49-22-47(68-29-35-18-38(59-2)27-61-26-35)43(20-45(49)55)53(66)63-15-11-39(64)12-16-63;1-57-37-18-34(26-59-27-37)29-66-45-22-47(43(53)20-41(45)51(63)61-13-15-64-16-14-61)68-31-36-8-6-10-39(49(36)55)38-9-5-7-35(48(38)54)30-67-46-21-44(65-28-33-17-32(23-56)24-58-25-33)40(19-42(46)52)50(62)60-11-3-2-4-12-60/h4-12,15-23,25-27,30,35,64H,13-14,28-29,31-34H2,1-2H3;3-8,17-22,24-27,32,39,64H,9-16,28-31H2,1H3;5-10,17-22,24-27H,2-4,11-16,28-31H2.
What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 2995.48 g/mol, XLogP of 35.65, 51 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(piperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]-4-(3-pyrimidin-4-ylpropanoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(pyridin-2-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 159713158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).