3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol

C30H31ClN2O2 — CID 24951598

IUPAC3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C30H31ClN2O2/c1-19-12-20(2)14-22(13-19)27-18-33-29-17-28(31)25(21-6-5-8-24(34)15-21)16-26(29)30(27)35-11-9-23-7-3-4-10-32-23/h5-6,8,12-18,23,32,34H,3-4,7,9-11H2,1-2H3/t23-/m1/s1
InChIKeyWTUMVOSOUJOOEJ-HSZRJFAPSA-N
MW487.04 g/mol
LogP7.46
Rot. Bonds6

About 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol

3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol (PubChem CID 24951598) has the molecular formula C30H31ClN2O2 and a molecular weight of 487.04 g/mol. Its IUPAC name is 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol.

Molecular Properties

Compound Name3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol
PubChem CID24951598
Molecular FormulaC30H31ClN2O2
Molecular Weight487.04 g/mol
Exact Mass486.21
IUPAC Name3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C30H31ClN2O2/c1-19-12-20(2)14-22(13-19)27-18-33-29-17-28(31)25(21-6-5-8-24(34)15-21)16-26(29)30(27)35-11-9-23-7-3-4-10-32-23/h5-6,8,12-18,23,32,34H,3-4,7,9-11H2,1-2H3/t23-/m1/s1
InChIKeyWTUMVOSOUJOOEJ-HSZRJFAPSA-N
XLogP7.46
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol?
The IUPAC name of 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol (CID 24951598) is 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol.
What is the SMILES notation for 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol?
The canonical SMILES for 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol?
The InChIKey is WTUMVOSOUJOOEJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31ClN2O2/c1-19-12-20(2)14-22(13-19)27-18-33-29-17-28(31)25(21-6-5-8-24(34)15-21)16-26(29)30(27)35-11-9-23-7-3-4-10-32-23/h5-6,8,12-18,23,32,34H,3-4,7,9-11H2,1-2H3/t23-/m1/s1.
What are the key properties of 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol?
3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol has a molecular weight of 487.04 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenol is sourced from PubChem (CID 24951598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).