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

C29H29ClFN3O — CID 24953029

IUPAC7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(F)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H29ClFN3O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3/t22-/m1/s1
InChIKeyONAXVGKTABLQEW-JOCHJYFZSA-N
MW490.02 g/mol
LogP7.28
Rot. Bonds6

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

7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (PubChem CID 24953029) has the molecular formula C29H29ClFN3O and a molecular weight of 490.02 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
PubChem CID24953029
Molecular FormulaC29H29ClFN3O
Molecular Weight490.02 g/mol
Exact Mass489.20
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(F)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H29ClFN3O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3/t22-/m1/s1
InChIKeyONAXVGKTABLQEW-JOCHJYFZSA-N
XLogP7.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (CID 24953029) is 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(F)nc4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The InChIKey is ONAXVGKTABLQEW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29ClFN3O/c1-18-11-19(2)13-21(12-18)25-17-33-27-15-26(30)23(20-6-7-28(31)34-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-32-22/h6-7,11-17,22,32H,3-5,8-10H2,1-2H3/t22-/m1/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline has a molecular weight of 490.02 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-fluoro-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is sourced from PubChem (CID 24953029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).