5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile

C42H51ClN4O6 — CID 129020648

About 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020648) has the molecular formula C42H51ClN4O6 and a molecular weight of 743.35 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020648
• Molecular Formula: C42H51ClN4O6
• Molecular Weight: 743.35 g/mol
• Exact Mass: 742.35
• IUPAC Name: 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(C)(CO)CO)c(C)c2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C42H51ClN4O6/c1-28-33(9-6-10-35(28)36-11-7-12-38(29(36)2)51-16-8-14-47-15-13-34(50)22-47)25-53-40-18-39(52-24-32-17-31(19-44)20-45-21-32)37(30(3)41(40)43)23-46(5)42(4,26-48)27-49/h6-7,9-12,17-18,20-21,34,48-50H,8,13-16,22-27H2,1-5H3/t34-/m1/s1
• InChIKey: RUUDIODFOMHEIN-UUWRZZSWSA-N
• XLogP: 6.37
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.35
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
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-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 129020648) is 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(C)(CO)CO)c(C)c2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is RUUDIODFOMHEIN-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H51ClN4O6/c1-28-33(9-6-10-35(28)36-11-7-12-38(29(36)2)51-16-8-14-47-15-13-34(50)22-47)25-53-40-18-39(52-24-32-17-31(19-44)20-45-21-32)37(30(3)41(40)43)23-46(5)42(4,26-48)27-49/h6-7,9-12,17-18,20-21,34,48-50H,8,13-16,22-27H2,1-5H3/t34-/m1/s1.

What are the key properties of 5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 743.35 g/mol, XLogP of 6.37, 17 rotatable bonds, 3 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-methylpropan-2-yl)-methylamino]methyl]-5-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).