(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one

C26H36N2O7 — CID 166937587

IUPAC(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
SMILESC[C@@H](O)C(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCNCC1
InChIInChI=1S/C26H36N2O7/c1-19(29)26(33,18-34-16-20-8-4-2-5-9-20)24(35-17-21-10-6-3-7-11-21)22(30)23(31)25(32)28-14-12-27-13-15-28/h2-11,19,22-24,27,29-31,33H,12-18H2,1H3/t19-,22-,23-,24+,26?/m1/s1
InChIKeyFIAXTMHYXYLCGN-PYSAIDQVSA-N
MW488.58 g/mol
LogP0.05
Rot. Bonds12

About (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one

(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one (PubChem CID 166937587) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one.

Molecular Properties

Compound Name(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
PubChem CID166937587
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
SMILESC[C@@H](O)C(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCNCC1
InChIInChI=1S/C26H36N2O7/c1-19(29)26(33,18-34-16-20-8-4-2-5-9-20)24(35-17-21-10-6-3-7-11-21)22(30)23(31)25(32)28-14-12-27-13-15-28/h2-11,19,22-24,27,29-31,33H,12-18H2,1H3/t19-,22-,23-,24+,26?/m1/s1
InChIKeyFIAXTMHYXYLCGN-PYSAIDQVSA-N
XLogP0.05
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
CID 162716378
tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
CID 170081301
(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
(2R)-2-benzyl-3-methyl-1-piperazin-1-ylpentan-1-one
CID 170050740
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882
2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
CID 175366107
(2R)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
CID 95346467

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one?
The IUPAC name of (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one (CID 166937587) is (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one.
What is the SMILES notation for (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one?
The canonical SMILES for (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one is C[C@@H](O)C(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCNCC1.
What is the InChIKey of (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one?
The InChIKey is FIAXTMHYXYLCGN-PYSAIDQVSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-19(29)26(33,18-34-16-20-8-4-2-5-9-20)24(35-17-21-10-6-3-7-11-21)22(30)23(31)25(32)28-14-12-27-13-15-28/h2-11,19,22-24,27,29-31,33H,12-18H2,1H3/t19-,22-,23-,24+,26?/m1/s1.
What are the key properties of (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one?
(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one has a molecular weight of 488.58 g/mol, XLogP of 0.05, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one is sourced from PubChem (CID 166937587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).