7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide

C59H63Cl2N7O3 — CID 87722341

IUPAC7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCC[C@H]2CCCCN2)c1.Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIInChI=1S/C31H32ClN3O2.C28H31ClN4O/c1-19-12-20(2)14-23(13-19)27-18-35-29-17-28(32)25(21-6-5-7-22(15-21)31(33)36)16-26(29)30(27)37-11-9-24-8-3-4-10-34-24;1-18-10-19(2)12-20(11-18)25-16-31-27-14-26(29)23(21-15-32-33(3)17-21)13-24(27)28(25)34-9-7-22-6-4-5-8-30-22/h5-7,12-18,24,34H,3-4,8-11H2,1-2H3,(H2,33,36);10-17,22,30H,4-9H2,1-3H3/t24-;22-/m10/s1
InChIKeyPHEHZBSULHMDAM-GBUTZDNLSA-N
MW989.11 g/mol
LogP13.33
Rot. Bonds13

About 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide

7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide (PubChem CID 87722341) has the molecular formula C59H63Cl2N7O3 and a molecular weight of 989.11 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
PubChem CID87722341
Molecular FormulaC59H63Cl2N7O3
Molecular Weight989.11 g/mol
Exact Mass987.44
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCC[C@H]2CCCCN2)c1.Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIInChI=1S/C31H32ClN3O2.C28H31ClN4O/c1-19-12-20(2)14-23(13-19)27-18-35-29-17-28(32)25(21-6-5-7-22(15-21)31(33)36)16-26(29)30(27)37-11-9-24-8-3-4-10-34-24;1-18-10-19(2)12-20(11-18)25-16-31-27-14-26(29)23(21-15-32-33(3)17-21)13-24(27)28(25)34-9-7-22-6-4-5-8-30-22/h5-7,12-18,24,34H,3-4,8-11H2,1-2H3,(H2,33,36);10-17,22,30H,4-9H2,1-3H3/t24-;22-/m10/s1
InChIKeyPHEHZBSULHMDAM-GBUTZDNLSA-N
XLogP13.33
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.11
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide (CID 87722341) is 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCC[C@H]2CCCCN2)c1.Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@@H]2CCCCN2)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
The InChIKey is PHEHZBSULHMDAM-GBUTZDNLSA-N. The full InChI is InChI=1S/C31H32ClN3O2.C28H31ClN4O/c1-19-12-20(2)14-23(13-19)27-18-35-29-17-28(32)25(21-6-5-7-22(15-21)31(33)36)16-26(29)30(27)37-11-9-24-8-3-4-10-34-24;1-18-10-19(2)12-20(11-18)25-16-31-27-14-26(29)23(21-15-32-33(3)17-21)13-24(27)28(25)34-9-7-22-6-4-5-8-30-22/h5-7,12-18,24,34H,3-4,8-11H2,1-2H3,(H2,33,36);10-17,22,30H,4-9H2,1-3H3/t24-;22-/m10/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide?
7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide has a molecular weight of 989.11 g/mol, XLogP of 13.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]quinoline;3-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]benzamide is sourced from PubChem (CID 87722341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).