(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione

C41H48N2O7 — CID 163660245

IUPAC(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
SMILESCC(=O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C41H48N2O7/c1-32(44)41(46,31-47-27-33-15-7-3-8-16-33)39(50-30-36-21-13-6-14-22-36)37(48-28-34-17-9-4-10-18-34)38(49-29-35-19-11-5-12-20-35)40(45)43-25-23-42(2)24-26-43/h3-22,37-39,46H,23-31H2,1-2H3/t37-,38-,39+,41-/m1/s1
InChIKeyITTWUSRPRWNTLQ-ONDTVOJLSA-N
MW680.84 g/mol
LogP5.05
Rot. Bonds18

About (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione

(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione (PubChem CID 163660245) has the molecular formula C41H48N2O7 and a molecular weight of 680.84 g/mol. Its IUPAC name is (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione.

Molecular Properties

Compound Name(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
PubChem CID163660245
Molecular FormulaC41H48N2O7
Molecular Weight680.84 g/mol
Exact Mass680.35
IUPAC Name(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
SMILESCC(=O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C41H48N2O7/c1-32(44)41(46,31-47-27-33-15-7-3-8-16-33)39(50-30-36-21-13-6-14-22-36)37(48-28-34-17-9-4-10-18-34)38(49-29-35-19-11-5-12-20-35)40(45)43-25-23-42(2)24-26-43/h3-22,37-39,46H,23-31H2,1-2H3/t37-,38-,39+,41-/m1/s1
InChIKeyITTWUSRPRWNTLQ-ONDTVOJLSA-N
XLogP5.05
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
CID 154989624
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
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,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
CID 166937587
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2R,3S,4R,5R)-3,5-dihydroxy-1-morpholin-4-yl-2,4,6-tris(phenylmethoxy)hexan-1-one
CID 139366264
2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
CID 175366107
4-methyl-N-(2-phenylmethoxyethyl)piperazine-1-carboxamide
CID 122567532
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione?
The IUPAC name of (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione (CID 163660245) is (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione.
What is the SMILES notation for (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione?
The canonical SMILES for (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione is CC(=O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione?
The InChIKey is ITTWUSRPRWNTLQ-ONDTVOJLSA-N. The full InChI is InChI=1S/C41H48N2O7/c1-32(44)41(46,31-47-27-33-15-7-3-8-16-33)39(50-30-36-21-13-6-14-22-36)37(48-28-34-17-9-4-10-18-34)38(49-29-35-19-11-5-12-20-35)40(45)43-25-23-42(2)24-26-43/h3-22,37-39,46H,23-31H2,1-2H3/t37-,38-,39+,41-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione?
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione has a molecular weight of 680.84 g/mol, XLogP of 5.05, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione is sourced from PubChem (CID 163660245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).