4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde

C40H40ClN3O4 — CID 167159986

About 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde

4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde (PubChem CID 167159986) has the molecular formula C40H40ClN3O4 and a molecular weight of 662.23 g/mol. Its IUPAC name is 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde
• PubChem CID: 167159986
• Molecular Formula: C40H40ClN3O4
• Molecular Weight: 662.23 g/mol
• Exact Mass: 661.27
• IUPAC Name: 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde
• SMILES: CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(C=O)cc5)c4C)c3C)c(Cl)cc2CN2CC[C@@H](O)C2)c1
• InChI: InChI=1S/C40H40ClN3O4/c1-26-31(6-4-8-36(26)37-9-5-7-35(27(37)2)30-12-10-28(23-45)11-13-30)25-48-40-18-39(47-24-29-16-33(42-3)20-43-19-29)32(17-38(40)41)21-44-15-14-34(46)22-44/h4-13,16-20,23,34,42,46H,14-15,21-22,24-25H2,1-3H3/t34-/m1/s1
• InChIKey: APGYPXUEEZIKHR-UUWRZZSWSA-N
• XLogP: 8.26
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.23
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde?

The IUPAC name of 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde (CID 167159986) is 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde.

What is the SMILES notation for 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde?

The canonical SMILES for 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde is CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(C=O)cc5)c4C)c3C)c(Cl)cc2CN2CC[C@@H](O)C2)c1.

What is the InChIKey of 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde?

The InChIKey is APGYPXUEEZIKHR-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H40ClN3O4/c1-26-31(6-4-8-36(26)37-9-5-7-35(27(37)2)30-12-10-28(23-45)11-13-30)25-48-40-18-39(47-24-29-16-33(42-3)20-43-19-29)32(17-38(40)41)21-44-15-14-34(46)22-44/h4-13,16-20,23,34,42,46H,14-15,21-22,24-25H2,1-3H3/t34-/m1/s1.

What are the key properties of 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde?

4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde has a molecular weight of 662.23 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[[2-chloro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]benzaldehyde is sourced from PubChem (CID 167159986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).