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

C29H29Cl2N3O — CID 52936724

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

7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (PubChem CID 52936724) has the molecular formula C29H29Cl2N3O and a molecular weight of 506.48 g/mol. Its IUPAC name is 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.

Molecular Properties

• Compound Name: 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
• PubChem CID: 52936724
• Molecular Formula: C29H29Cl2N3O
• Molecular Weight: 506.48 g/mol
• Exact Mass: 505.17
• IUPAC Name: 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
• SMILES: Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(Cl)nc4)cc3c2OCC[C@H]2CCCCN2)c1
• InChI: InChI=1S/C29H29Cl2N3O/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
• InChIKey: QCWLANQJEJNBMW-JOCHJYFZSA-N
• XLogP: 7.80
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?

The IUPAC name of 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (CID 52936724) is 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.

What is the SMILES notation for 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?

The canonical SMILES for 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(Cl)nc4)cc3c2OCC[C@H]2CCCCN2)c1.

What is the InChIKey of 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?

The InChIKey is QCWLANQJEJNBMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29Cl2N3O/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-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?

7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline has a molecular weight of 506.48 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(6-chloro-3-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is sourced from PubChem (CID 52936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).