(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol

C33H36N4O4 — CID 53491370

IUPAC(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol
SMILESOC[C@@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@H](CO)c3ccccc3)nc2)cn1)c1ccccc1
InChIInChI=1S/C33H36N4O4/c38-24-32(26-10-4-1-5-11-26)36-20-28-14-16-30(22-34-28)40-18-8-3-9-19-41-31-17-15-29(35-23-31)21-37-33(25-39)27-12-6-2-7-13-27/h1-2,4-7,10-17,20-23,32-33,38-39H,3,8-9,18-19,24-25H2/b36-20+,37-21+/t32-,33-/m1/s1
InChIKeyKAMDJAOZMNTOGR-AISDRQQXSA-N
MW552.68 g/mol
LogP5.41
Rot. Bonds16

About (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol

(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol (PubChem CID 53491370) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol
PubChem CID53491370
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol
SMILESOC[C@@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@H](CO)c3ccccc3)nc2)cn1)c1ccccc1
InChIInChI=1S/C33H36N4O4/c38-24-32(26-10-4-1-5-11-26)36-20-28-14-16-30(22-34-28)40-18-8-3-9-19-41-31-17-15-29(35-23-31)21-37-33(25-39)27-12-6-2-7-13-27/h1-2,4-7,10-17,20-23,32-33,38-39H,3,8-9,18-19,24-25H2/b36-20+,37-21+/t32-,33-/m1/s1
InChIKeyKAMDJAOZMNTOGR-AISDRQQXSA-N
XLogP5.41
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol with MolForge

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Launch Full Analysis

Related Compounds

bis(iron(2+));tris(N-[(1R)-1-phenyl-2-phenylmethoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-phenylmethoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);tetraperchlorate
CID 56597814
(1E,3Z)-5-[[(1S)-1-phenylethyl]iminomethyl]-2-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]hexa-1,3,5-trien-1-amine
CID 87527218
2-[[6-[(2-hydroxy-1-phenylethyl)iminomethyl]-2-pyridinyl]methylideneamino]-2-phenylethanol
CID 4086151
5-(3-phenylpropoxy)pyridine-2-carbaldehyde
CID 79794594
1-[5-(2-phenylethoxy)-2-pyridinyl]-N-[4-[[4-[[5-(2-phenylethoxy)-2-pyridinyl]methylideneamino]phenyl]methyl]phenyl]methanimine
CID 143027534
2,6-bis[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4-methylphenol
CID 136883517
1-(5-butoxy-2-pyridinyl)-N-(4-ethoxyphenyl)methanimine
CID 71335504
[4-[(4-butoxyphenyl)methylideneamino]-4-phenylbutyl] hydrogen carbonate
CID 53438470
5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]pyridine
CID 129451859
[5-(4-phenylbutoxy)-2-pyridinyl]methanol
CID 114333938
5-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 79793898
7-phenoxyheptan-1-ol
CID 15856264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol (CID 53491370) is (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol is OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@H](CO)c3ccccc3)nc2)cn1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol?
The InChIKey is KAMDJAOZMNTOGR-AISDRQQXSA-N. The full InChI is InChI=1S/C33H36N4O4/c38-24-32(26-10-4-1-5-11-26)36-20-28-14-16-30(22-34-28)40-18-8-3-9-19-41-31-17-15-29(35-23-31)21-37-33(25-39)27-12-6-2-7-13-27/h1-2,4-7,10-17,20-23,32-33,38-39H,3,8-9,18-19,24-25H2/b36-20+,37-21+/t32-,33-/m1/s1.
What are the key properties of (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol?
(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol has a molecular weight of 552.68 g/mol, XLogP of 5.41, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol is sourced from PubChem (CID 53491370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).