2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol

C29H46N6O — CID 134601086

IUPAC2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(CCO)CC4)cn3)nc2)CC1
InChIInChI=1S/C29H46N6O/c1-28(2,26-8-6-24(22-30-26)34-16-12-32(5)13-17-34)10-11-29(3,4)27-9-7-25(23-31-27)35-18-14-33(15-19-35)20-21-36/h6-9,22-23,36H,10-21H2,1-5H3
InChIKeyYZIVFBANZLWHSG-UHFFFAOYSA-N
MW494.73 g/mol
LogP3.38
Rot. Bonds9

About 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 134601086) has the molecular formula C29H46N6O and a molecular weight of 494.73 g/mol. Its IUPAC name is 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol
PubChem CID134601086
Molecular FormulaC29H46N6O
Molecular Weight494.73 g/mol
Exact Mass494.37
IUPAC Name2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(CCO)CC4)cn3)nc2)CC1
InChIInChI=1S/C29H46N6O/c1-28(2,26-8-6-24(22-30-26)34-16-12-32(5)13-17-34)10-11-29(3,4)27-9-7-25(23-31-27)35-18-14-33(15-19-35)20-21-36/h6-9,22-23,36H,10-21H2,1-5H3
InChIKeyYZIVFBANZLWHSG-UHFFFAOYSA-N
XLogP3.38
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol (CID 134601086) is 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol is CN1CCN(c2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(CCO)CC4)cn3)nc2)CC1.
What is the InChIKey of 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is YZIVFBANZLWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O/c1-28(2,26-8-6-24(22-30-26)34-16-12-32(5)13-17-34)10-11-29(3,4)27-9-7-25(23-31-27)35-18-14-33(15-19-35)20-21-36/h6-9,22-23,36H,10-21H2,1-5H3.
What are the key properties of 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 494.73 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2,5-dimethyl-5-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hexan-2-yl]-3-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134601086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).