(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal

C32H38N2O6 — CID 154989624

IUPAC(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@H](CC(O)(C=O)OCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C32H38N2O6/c1-33-17-19-34(20-18-33)31(36)30(39-23-27-13-7-3-8-14-27)29(38-22-26-11-5-2-6-12-26)21-32(37,25-35)40-24-28-15-9-4-10-16-28/h2-16,25,29-30,37H,17-24H2,1H3/t29-,30+,32?/m0/s1
InChIKeyFQYXIUKVPYCJKO-CVTMBVITSA-N
MW546.66 g/mol
LogP3.43
Rot. Bonds14

About (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal

(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal (PubChem CID 154989624) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal.

Molecular Properties

Compound Name(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
PubChem CID154989624
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@H](CC(O)(C=O)OCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C32H38N2O6/c1-33-17-19-34(20-18-33)31(36)30(39-23-27-13-7-3-8-14-27)29(38-22-26-11-5-2-6-12-26)21-32(37,25-35)40-24-28-15-9-4-10-16-28/h2-16,25,29-30,37H,17-24H2,1H3/t29-,30+,32?/m0/s1
InChIKeyFQYXIUKVPYCJKO-CVTMBVITSA-N
XLogP3.43
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
benzoic acid;1,4-dimethylpiperazine
CID 166460840
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
(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
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
4-methyl-N-(2-phenylmethoxyethyl)piperazine-1-carboxamide
CID 122567532

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal?
The IUPAC name of (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal (CID 154989624) is (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal.
What is the SMILES notation for (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal?
The canonical SMILES for (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal is CN1CCN(C(=O)[C@H](OCc2ccccc2)[C@H](CC(O)(C=O)OCc2ccccc2)OCc2ccccc2)CC1.
What is the InChIKey of (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal?
The InChIKey is FQYXIUKVPYCJKO-CVTMBVITSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-33-17-19-34(20-18-33)31(36)30(39-23-27-13-7-3-8-14-27)29(38-22-26-11-5-2-6-12-26)21-32(37,25-35)40-24-28-15-9-4-10-16-28/h2-16,25,29-30,37H,17-24H2,1H3/t29-,30+,32?/m0/s1.
What are the key properties of (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal?
(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal has a molecular weight of 546.66 g/mol, XLogP of 3.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal is sourced from PubChem (CID 154989624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).