4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol

C26H31N3O — CID 58199608

IUPAC4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)c2)c1
InChIInChI=1S/C26H31N3O/c1-20-18-27-14-15-29(20)19-22-5-2-6-23(16-22)24-12-13-28-25(17-24)7-3-4-21-8-10-26(30)11-9-21/h2,5-6,8-13,16-17,20,27,30H,3-4,7,14-15,18-19H2,1H3/t20-/m0/s1
InChIKeyVXCHNDJAHMFJSV-FQEVSTJZSA-N
MW401.55 g/mol
LogP4.42
Rot. Bonds7

About 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol

4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol (PubChem CID 58199608) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol
PubChem CID58199608
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)c2)c1
InChIInChI=1S/C26H31N3O/c1-20-18-27-14-15-29(20)19-22-5-2-6-23(16-22)24-12-13-28-25(17-24)7-3-4-21-8-10-26(30)11-9-21/h2,5-6,8-13,16-17,20,27,30H,3-4,7,14-15,18-19H2,1H3/t20-/m0/s1
InChIKeyVXCHNDJAHMFJSV-FQEVSTJZSA-N
XLogP4.42
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199811
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226
2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
1-[(2-bromo-4-pyridinyl)methyl]-2-methylpiperazine;hydrochloride
CID 71639563
(2R)-2-methyl-1-(pyridin-2-ylmethyl)piperazine
CID 67972243
2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 158044616
1-[(4-chloro-2-pyridinyl)methyl]-2-methylpiperazine
CID 79255463
CID 58199588
CID 58199588

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol (CID 58199608) is 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol is C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)c2)c1.
What is the InChIKey of 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol?
The InChIKey is VXCHNDJAHMFJSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O/c1-20-18-27-14-15-29(20)19-22-5-2-6-23(16-22)24-12-13-28-25(17-24)7-3-4-21-8-10-26(30)11-9-21/h2,5-6,8-13,16-17,20,27,30H,3-4,7,14-15,18-19H2,1H3/t20-/m0/s1.
What are the key properties of 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol?
4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol has a molecular weight of 401.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol is sourced from PubChem (CID 58199608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).