(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol

C32H44N6O4 — CID 98193496

IUPAC(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccnc(N2CCN(C[C@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5cc(C)ccn5)CC4)cc3)CC2)c1
InChIInChI=1S/C32H44N6O4/c1-25-7-9-33-31(19-25)37-15-11-35(12-16-37)21-27(39)23-41-29-3-5-30(6-4-29)42-24-28(40)22-36-13-17-38(18-14-36)32-20-26(2)8-10-34-32/h3-10,19-20,27-28,39-40H,11-18,21-24H2,1-2H3/t27-,28+
InChIKeyDZCRYCKXHRGKCQ-HNRBIFIRSA-N
MW576.74 g/mol
LogP2.22
Rot. Bonds12

About (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol

(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol (PubChem CID 98193496) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
PubChem CID98193496
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC Name(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccnc(N2CCN(C[C@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5cc(C)ccn5)CC4)cc3)CC2)c1
InChIInChI=1S/C32H44N6O4/c1-25-7-9-33-31(19-25)37-15-11-35(12-16-37)21-27(39)23-41-29-3-5-30(6-4-29)42-24-28(40)22-36-13-17-38(18-14-36)32-20-26(2)8-10-34-32/h3-10,19-20,27-28,39-40H,11-18,21-24H2,1-2H3/t27-,28+
InChIKeyDZCRYCKXHRGKCQ-HNRBIFIRSA-N
XLogP2.22
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Orm-13070
CID 46209194
Piperazine, 1-(((2S)-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-4-(3-(methoxy-11C-methyl)-2-pyridinyl)-
CID 46207731
1-(2,6-Dimethylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol
CID 2882497
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 6603670
1-(Mesityloxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 16189581
1-(4-Tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 24761822
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol
CID 90335102
1-[2-Hydroxy-3-(4-cyclohexyl-phenoxy)-propyl]-4-(2-pyridyl)-piperazine
CID 446129
1-(2-Methylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol hydrochloride
CID 2986193
1-(2,4-Dimethylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 16187453
1-(4-Ethylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 23723877
1-(4-Isopropylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 23723878

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol (CID 98193496) is (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol is Cc1ccnc(N2CCN(C[C@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5cc(C)ccn5)CC4)cc3)CC2)c1.
What is the InChIKey of (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The InChIKey is DZCRYCKXHRGKCQ-HNRBIFIRSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-25-7-9-33-31(19-25)37-15-11-35(12-16-37)21-27(39)23-41-29-3-5-30(6-4-29)42-24-28(40)22-36-13-17-38(18-14-36)32-20-26(2)8-10-34-32/h3-10,19-20,27-28,39-40H,11-18,21-24H2,1-2H3/t27-,28+.
What are the key properties of (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol has a molecular weight of 576.74 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R)-2-hydroxy-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98193496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).