5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C37H40Cl2N4O5 — CID 129049532

About 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049532) has the molecular formula C37H40Cl2N4O5 and a molecular weight of 691.66 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129049532
• Molecular Formula: C37H40Cl2N4O5
• Molecular Weight: 691.66 g/mol
• Exact Mass: 690.24
• IUPAC Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CO)CC2)c1Cl
• InChI: InChI=1S/C37H40Cl2N4O5/c1-25-28(23-48-35-17-34(29(19-41)16-32(35)38)47-22-27-15-26(18-40)20-42-21-27)5-2-6-30(25)31-7-3-8-33(36(31)39)46-14-4-11-43-12-9-37(45,24-44)10-13-43/h2-3,5-8,15-17,20-21,44-45H,4,9-14,19,22-24,41H2,1H3
• InChIKey: IQMBLRYMWOPZMS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 134.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129049532) is 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CO)CC2)c1Cl.

What is the InChIKey of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is IQMBLRYMWOPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N4O5/c1-25-28(23-48-35-17-34(29(19-41)16-32(35)38)47-22-27-15-26(18-40)20-42-21-27)5-2-6-30(25)31-7-3-8-33(36(31)39)46-14-4-11-43-12-9-37(45,24-44)10-13-43/h2-3,5-8,15-17,20-21,44-45H,4,9-14,19,22-24,41H2,1H3.

What are the key properties of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 691.66 g/mol, XLogP of 6.44, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).