1-[4-[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 46299430

IUPAC1-[4-[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(CC(O)COc3ccc(OCC(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
InChIKeyDZCRYCKXHRGKCQ-UHFFFAOYSA-N
MW576.74 g/mol
LogP2.22
Rot. Bonds12

About 1-[4-[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

1-[4-[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 46299430) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 1-[4-[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 Name1-[4-[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 CID46299430
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC Name1-[4-[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(CC(O)COc3ccc(OCC(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
InChIKeyDZCRYCKXHRGKCQ-UHFFFAOYSA-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 1-[4-[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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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 1-[4-[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 46299430) is 1-[4-[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 1-[4-[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 1-[4-[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(CC(O)COc3ccc(OCC(O)CN4CCN(c5cc(C)ccn5)CC4)cc3)CC2)c1.
What is the InChIKey of 1-[4-[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-UHFFFAOYSA-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.
What are the key properties of 1-[4-[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?
1-[4-[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 1-[4-[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 46299430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).