5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C45H54ClN5O5 — CID 139501778

About 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 139501778) has the molecular formula C45H54ClN5O5 and a molecular weight of 780.41 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 139501778
• Molecular Formula: C45H54ClN5O5
• Molecular Weight: 780.41 g/mol
• Exact Mass: 779.38
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C=O)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCCNC3)CC2)c1C
• InChI: InChI=1S/C45H54ClN5O5/c1-32-36(28-56-43-22-42(55-27-35-20-34(23-47)24-49-25-35)37(21-40(43)46)26-50-44(3,30-52)31-53)8-4-9-38(32)39-10-5-11-41(33(39)2)54-19-7-16-51-17-13-45(14-18-51)12-6-15-48-29-45/h4-5,8-11,20-22,24-25,30,48,50,53H,6-7,12-19,26-29,31H2,1-3H3
• InChIKey: MJKPEXXNYZLMHS-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.41
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 139501778) is 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C=O)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCCNC3)CC2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MJKPEXXNYZLMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClN5O5/c1-32-36(28-56-43-22-42(55-27-35-20-34(23-47)24-49-25-35)37(21-40(43)46)26-50-44(3,30-52)31-53)8-4-9-38(32)39-10-5-11-41(33(39)2)54-19-7-16-51-17-13-45(14-18-51)12-6-15-48-29-45/h4-5,8-11,20-22,24-25,30,48,50,53H,6-7,12-19,26-29,31H2,1-3H3.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 780.41 g/mol, XLogP of 7.32, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-9-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(1-hydroxy-2-methyl-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139501778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).