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

C41H49ClN4O6 — CID 129020535

About 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

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 (PubChem CID 129020535) has the molecular formula C41H49ClN4O6 and a molecular weight of 729.32 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129020535
• Molecular Formula: C41H49ClN4O6
• Molecular Weight: 729.32 g/mol
• Exact Mass: 728.33
• IUPAC Name: 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
• SMILES: Cc1c(CCCCN2CCC(O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)c1C
• InChI: InChI=1S/C41H49ClN4O6/c1-28-32(7-3-4-13-46-14-12-35(50)22-46)8-5-10-36(28)37-11-6-9-33(29(37)2)24-52-40-17-39(51-23-31-15-30(18-43)19-44-20-31)34(16-38(40)42)21-45-41(25-47,26-48)27-49/h5-6,8-11,15-17,19-20,35,45,47-50H,3-4,7,12-14,21-27H2,1-2H3
• InChIKey: OZTCKMOIXZFUSA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 151.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.32
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
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-[[[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(CCCCN2CCC(O)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)c1C.

What is the InChIKey of 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?

The InChIKey is OZTCKMOIXZFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN4O6/c1-28-32(7-3-4-13-46-14-12-35(50)22-46)8-5-10-36(28)37-11-6-9-33(29(37)2)24-52-40-17-39(51-23-31-15-30(18-43)19-44-20-31)34(16-38(40)42)21-45-41(25-47,26-48)27-49/h5-6,8-11,15-17,19-20,35,45,47-50H,3-4,7,12-14,21-27H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 729.32 g/mol, XLogP of 5.24, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 129020535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).