3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol

C20H21N3O — CID 50997455

IUPAC3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol
SMILESCN1CCN(c2cnc3cccc(-c4cccc(O)c4)c3c2)CC1
InChIInChI=1S/C20H21N3O/c1-22-8-10-23(11-9-22)16-13-19-18(6-3-7-20(19)21-14-16)15-4-2-5-17(24)12-15/h2-7,12-14,24H,8-11H2,1H3
InChIKeyXYDOXKUOQDNDRZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.36
Rot. Bonds2

About 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol

3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol (PubChem CID 50997455) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol
PubChem CID50997455
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol
SMILESCN1CCN(c2cnc3cccc(-c4cccc(O)c4)c3c2)CC1
InChIInChI=1S/C20H21N3O/c1-22-8-10-23(11-9-22)16-13-19-18(6-3-7-20(19)21-14-16)15-4-2-5-17(24)12-15/h2-7,12-14,24H,8-11H2,1H3
InChIKeyXYDOXKUOQDNDRZ-UHFFFAOYSA-N
XLogP3.36
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol (CID 50997455) is 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol is CN1CCN(c2cnc3cccc(-c4cccc(O)c4)c3c2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol?
The InChIKey is XYDOXKUOQDNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-22-8-10-23(11-9-22)16-13-19-18(6-3-7-20(19)21-14-16)15-4-2-5-17(24)12-15/h2-7,12-14,24H,8-11H2,1H3.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol?
3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol has a molecular weight of 319.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)quinolin-5-yl]phenol is sourced from PubChem (CID 50997455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).