(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C24H44N4O4 — CID 162439318

IUPAC(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCN(C)Cc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(CN(C)C)c1
InChIInChI=1S/C24H44N4O4/c1-26(2)14-18-9-10-20(19(13-18)15-27(3)4)25-11-7-5-6-8-12-28-16-22(30)24(32)23(31)21(28)17-29/h9-10,13,21-25,29-32H,5-8,11-12,14-17H2,1-4H3/t21-,22+,23-,24-/m1/s1
InChIKeyXPGTWYLSKSYGPT-UEQSERJNSA-N
MW452.64 g/mol
LogP0.54
Rot. Bonds13

About (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 162439318) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID162439318
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCN(C)Cc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(CN(C)C)c1
InChIInChI=1S/C24H44N4O4/c1-26(2)14-18-9-10-20(19(13-18)15-27(3)4)25-11-7-5-6-8-12-28-16-22(30)24(32)23(31)21(28)17-29/h9-10,13,21-25,29-32H,5-8,11-12,14-17H2,1-4H3/t21-,22+,23-,24-/m1/s1
InChIKeyXPGTWYLSKSYGPT-UEQSERJNSA-N
XLogP0.54
TPSA102.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol 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,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330422
(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 158042559
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330460
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
CID 71769510
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 70993651
1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 71766522
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 71771020

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 162439318) is (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CN(C)Cc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(CN(C)C)c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is XPGTWYLSKSYGPT-UEQSERJNSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-26(2)14-18-9-10-20(19(13-18)15-27(3)4)25-11-7-5-6-8-12-28-16-22(30)24(32)23(31)21(28)17-29/h9-10,13,21-25,29-32H,5-8,11-12,14-17H2,1-4H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 452.64 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 162439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).