5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C40H42ClN5O5 — CID 134240494

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134240494) has the molecular formula C40H42ClN5O5 and a molecular weight of 708.26 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134240494
• Molecular Formula: C40H42ClN5O5
• Molecular Weight: 708.26 g/mol
• Exact Mass: 707.29
• IUPAC Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2ccc(CNCCO)cn2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)c1C
• InChI: InChI=1S/C40H42ClN5O5/c1-27-32(25-50-39-17-38(34(16-37(39)41)23-44-12-14-48)49-24-31-15-30(18-42)20-45-21-31)5-3-7-35(27)36-8-4-6-33(28(36)2)26-51-40-10-9-29(22-46-40)19-43-11-13-47/h3-10,15-17,20-22,43-44,47-48H,11-14,19,23-26H2,1-2H3
• InChIKey: MXWXZSGMCOSVAK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 141.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.26
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 134240494) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2ccc(CNCCO)cn2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)c1C.

What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MXWXZSGMCOSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN5O5/c1-27-32(25-50-39-17-38(34(16-37(39)41)23-44-12-14-48)49-24-31-15-30(18-42)20-45-21-31)5-3-7-35(27)36-8-4-6-33(28(36)2)26-51-40-10-9-29(22-46-40)19-43-11-13-47/h3-10,15-17,20-22,43-44,47-48H,11-14,19,23-26H2,1-2H3.

What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 708.26 g/mol, XLogP of 6.19, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134240494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).