(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol

C22H29ClN4O3 — CID 28962075

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C22H29ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h1-7,12,18-19,21-22,24,28-29H,8-11,13-15H2/t18-,19+,21+,22-/m1/s1
InChIKeyNQONZRBKVIGHBE-XMGTWHOFSA-N
MW432.95 g/mol
LogP1.14
Rot. Bonds7

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28962075) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28962075
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C22H29ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h1-7,12,18-19,21-22,24,28-29H,8-11,13-15H2/t18-,19+,21+,22-/m1/s1
InChIKeyNQONZRBKVIGHBE-XMGTWHOFSA-N
XLogP1.14
TPSA81.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28962075) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is NQONZRBKVIGHBE-XMGTWHOFSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h1-7,12,18-19,21-22,24,28-29H,8-11,13-15H2/t18-,19+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 432.95 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28962075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).