7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol

C25H24ClN3O3 — CID 1303334

About 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol

7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (PubChem CID 1303334) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
• PubChem CID: 1303334
• Molecular Formula: C25H24ClN3O3
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.15
• IUPAC Name: 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
• SMILES: COc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc(Cl)c1OC
• InChI: InChI=1S/C25H24ClN3O3/c1-14-9-10-27-21(11-14)29-22(17-12-19(26)25(32-4)20(13-17)31-3)18-8-7-16-6-5-15(2)28-23(16)24(18)30/h5-13,22,30H,1-4H3,(H,27,29)/t22-/m1/s1
• InChIKey: BITXZZNWWHVZPE-JOCHJYFZSA-N
• XLogP: 5.82
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The IUPAC name of 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol (CID 1303334) is 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol.

What is the SMILES notation for 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The canonical SMILES for 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is COc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc(Cl)c1OC.

What is the InChIKey of 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

The InChIKey is BITXZZNWWHVZPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-14-9-10-27-21(11-14)29-22(17-12-19(26)25(32-4)20(13-17)31-3)18-8-7-16-6-5-15(2)28-23(16)24(18)30/h5-13,22,30H,1-4H3,(H,27,29)/t22-/m1/s1.

What are the key properties of 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol?

7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol has a molecular weight of 449.94 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 1303334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).