5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C41H49ClN4O5 — CID 129049626

About 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049626) has the molecular formula C41H49ClN4O5 and a molecular weight of 713.32 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129049626
• Molecular Formula: C41H49ClN4O5
• Molecular Weight: 713.32 g/mol
• Exact Mass: 712.34
• IUPAC Name: 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C=C(/C=C\C=C(/CC)c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)c1C)OCCCN1CCC(O)C1
• InChI: InChI=1S/C41H49ClN4O5/c1-4-33(9-5-8-29(2)49-17-7-14-45-15-12-36(47)25-45)38-11-6-10-34(30(38)3)28-51-41-20-40(50-27-32-18-31(21-43)22-44-23-32)35(19-39(41)42)24-46-16-13-37(48)26-46/h5-6,8-11,18-20,22-23,36-37,47-48H,2,4,7,12-17,24-28H2,1,3H3/b8-5-,33-9+
• InChIKey: OGJOEUNSUOYYLJ-PHEXDSGQSA-N
• XLogP: 6.98
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.32
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129049626) is 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is C=C(/C=C\C=C(/CC)c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)c1C)OCCCN1CCC(O)C1.

What is the InChIKey of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is OGJOEUNSUOYYLJ-PHEXDSGQSA-N. The full InChI is InChI=1S/C41H49ClN4O5/c1-4-33(9-5-8-29(2)49-17-7-14-45-15-12-36(47)25-45)38-11-6-10-34(30(38)3)28-51-41-20-40(50-27-32-18-31(21-43)22-44-23-32)35(19-39(41)42)24-46-16-13-37(48)26-46/h5-6,8-11,18-20,22-23,36-37,47-48H,2,4,7,12-17,24-28H2,1,3H3/b8-5-,33-9+.

What are the key properties of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 713.32 g/mol, XLogP of 6.98, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[(3E,5Z)-7-[3-(3-hydroxypyrrolidin-1-yl)propoxy]octa-3,5,7-trien-3-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).