2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal

C37H40N2O4 — CID 162716390

IUPAC2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal
SMILESO=CC(O)(CCCC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C37H40N2O4/c40-29-36(42,30-43-28-31-14-5-1-6-15-31)23-13-22-35(41)38-24-26-39(27-25-38)37(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-12,14-21,29,42H,13,22-28,30H2
InChIKeyVDHXEVDRBFYWIW-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.44
Rot. Bonds13

About 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal

2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal (PubChem CID 162716390) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal.

Molecular Properties

Compound Name2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal
PubChem CID162716390
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal
SMILESO=CC(O)(CCCC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C37H40N2O4/c40-29-36(42,30-43-28-31-14-5-1-6-15-31)23-13-22-35(41)38-24-26-39(27-25-38)37(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-12,14-21,29,42H,13,22-28,30H2
InChIKeyVDHXEVDRBFYWIW-UHFFFAOYSA-N
XLogP5.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
CID 170120976
5,5-difluoro-5-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 146723962
4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55831039
1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione
CID 167573618
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
2-sulfanylethyl 4-tritylpiperazine-1-carboxylate
CID 130377790
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
CID 170080937
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
CID 10706614

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal?
The IUPAC name of 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal (CID 162716390) is 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal.
What is the SMILES notation for 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal?
The canonical SMILES for 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal is O=CC(O)(CCCC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1.
What is the InChIKey of 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal?
The InChIKey is VDHXEVDRBFYWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c40-29-36(42,30-43-28-31-14-5-1-6-15-31)23-13-22-35(41)38-24-26-39(27-25-38)37(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-12,14-21,29,42H,13,22-28,30H2.
What are the key properties of 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal?
2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal has a molecular weight of 576.74 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal is sourced from PubChem (CID 162716390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).