2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde

C39H39N3O6 — CID 155441106

About 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde

2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde (PubChem CID 155441106) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde
• PubChem CID: 155441106
• Molecular Formula: C39H39N3O6
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.28
• IUPAC Name: 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde
• SMILES: COc1cc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1C(=O)N1CCC(c2cccc(C(C=O)c3ccccc3)c2)CC1
• InChI: InChI=1S/C39H39N3O6/c1-48-36-20-25(22-40-23-35(45)30-12-14-34(44)38-31(30)13-15-37(46)41-38)10-11-32(36)39(47)42-18-16-26(17-19-42)28-8-5-9-29(21-28)33(24-43)27-6-3-2-4-7-27/h2-15,20-21,24,26,33,35,40,44-45H,16-19,22-23H2,1H3,(H,41,46)
• InChIKey: ZPOOZSSCZKQKPA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
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 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde?

The IUPAC name of 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde (CID 155441106) is 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde.

What is the SMILES notation for 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde?

The canonical SMILES for 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde is COc1cc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1C(=O)N1CCC(c2cccc(C(C=O)c3ccccc3)c2)CC1.

What is the InChIKey of 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde?

The InChIKey is ZPOOZSSCZKQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-48-36-20-25(22-40-23-35(45)30-12-14-34(44)38-31(30)13-15-37(46)41-38)10-11-32(36)39(47)42-18-16-26(17-19-42)28-8-5-9-29(21-28)33(24-43)27-6-3-2-4-7-27/h2-15,20-21,24,26,33,35,40,44-45H,16-19,22-23H2,1H3,(H,41,46).

What are the key properties of 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde?

2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde has a molecular weight of 645.76 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde is sourced from PubChem (CID 155441106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).