(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

C25H35Cl2N3O3 — CID 28961234

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C25H35Cl2N3O3/c1-28(2)11-12-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-7-9-20(26)10-8-18)15-19-5-4-6-21(27)13-19/h4-10,13,22-25,31-32H,11-12,14-17H2,1-3H3/t22-,23+,24+,25-/m1/s1
InChIKeyDUUWROKLMMKPGJ-WSOYEBOPSA-N
MW496.48 g/mol
LogP2.98
Rot. Bonds11

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961234) has the molecular formula C25H35Cl2N3O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961234
Molecular FormulaC25H35Cl2N3O3
Molecular Weight496.48 g/mol
Exact Mass495.21
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C25H35Cl2N3O3/c1-28(2)11-12-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-7-9-20(26)10-8-18)15-19-5-4-6-21(27)13-19/h4-10,13,22-25,31-32H,11-12,14-17H2,1-3H3/t22-,23+,24+,25-/m1/s1
InChIKeyDUUWROKLMMKPGJ-WSOYEBOPSA-N
XLogP2.98
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961251
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
CID 28961242
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961344
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
CID 28961508
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
CID 28961573
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961842
(2S,3S,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 45361256
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
CID 28961232
(3R,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]oxolan-3-ol
CID 20800908
4-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]oxolan-3-ol
CID 22393852
(3S,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]oxolan-3-ol
CID 59097984
(3S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]oxolan-3-ol
CID 142246058

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (CID 28961234) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DUUWROKLMMKPGJ-WSOYEBOPSA-N. The full InChI is InChI=1S/C25H35Cl2N3O3/c1-28(2)11-12-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-7-9-20(26)10-8-18)15-19-5-4-6-21(27)13-19/h4-10,13,22-25,31-32H,11-12,14-17H2,1-3H3/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 496.48 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).