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

C28H31ClN4O — CID 52936833

IUPAC7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C28H31ClN4O/c1-18-10-19(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/h10-17,22,30H,4-9H2,1-3H3/t22-/m1/s1
InChIKeyVHCXIXPPJNYKTE-JOCHJYFZSA-N
MW475.04 g/mol
LogP6.48
Rot. Bonds6

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

7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (PubChem CID 52936833) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
PubChem CID52936833
Molecular FormulaC28H31ClN4O
Molecular Weight475.04 g/mol
Exact Mass474.22
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C28H31ClN4O/c1-18-10-19(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/h10-17,22,30H,4-9H2,1-3H3/t22-/m1/s1
InChIKeyVHCXIXPPJNYKTE-JOCHJYFZSA-N
XLogP6.48
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (CID 52936833) is 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is 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-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The InChIKey is VHCXIXPPJNYKTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31ClN4O/c1-18-10-19(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/h10-17,22,30H,4-9H2,1-3H3/t22-/m1/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
7-chloro-3-(3,5-dimethylphenyl)-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline has a molecular weight of 475.04 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(2R)-piperidin-2-yl]ethoxy]quinoline is sourced from PubChem (CID 52936833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).