5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)

C52H56Cl2N6O10 — CID 142298818

About 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)

5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid) (PubChem CID 142298818) has the molecular formula C52H56Cl2N6O10 and a molecular weight of 995.96 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid).

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)
• PubChem CID: 142298818
• Molecular Formula: C52H56Cl2N6O10
• Molecular Weight: 995.96 g/mol
• Exact Mass: 994.34
• IUPAC Name: 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)
• SMILES: CC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)c1C.O=C(O)CCO.O=C(O)CCO
• InChI: InChI=1S/C44H38Cl2N6O4.2C3H6O3.C2H6/c1-27-33(25-55-43-13-41(35(17-49)11-39(43)45)53-23-31-9-29(15-47)19-51-21-31)5-3-7-37(27)38-8-4-6-34(28(38)2)26-56-44-14-42(36(18-50)12-40(44)46)54-24-32-10-30(16-48)20-52-22-32;2*4-2-1-3(5)6;1-2/h3-14,19-22H,17-18,23-26,49-50H2,1-2H3;2*4H,1-2H2,(H,5,6);1-2H3
• InChIKey: LSLKHJGWHVPKND-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 277.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.96
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)?

The IUPAC name of 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid) (CID 142298818) is 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid).

What is the SMILES notation for 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)?

The canonical SMILES for 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid) is CC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)c1C.O=C(O)CCO.O=C(O)CCO.

What is the InChIKey of 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)?

The InChIKey is LSLKHJGWHVPKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38Cl2N6O4.2C3H6O3.C2H6/c1-27-33(25-55-43-13-41(35(17-49)11-39(43)45)53-23-31-9-29(15-47)19-51-21-31)5-3-7-37(27)38-8-4-6-34(28(38)2)26-56-44-14-42(36(18-50)12-40(44)46)54-24-32-10-30(16-48)20-52-22-32;2*4-2-1-3(5)6;1-2/h3-14,19-22H,17-18,23-26,49-50H2,1-2H3;2*4H,1-2H2,(H,5,6);1-2H3.

What are the key properties of 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid)?

5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid) has a molecular weight of 995.96 g/mol, XLogP of 8.98, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-5-[[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-4-chlorophenoxy]methyl]pyridine-3-carbonitrile;ethane;bis(3-hydroxypropanoic acid) is sourced from PubChem (CID 142298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).