(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol

C26H34ClN3O3S — CID 20797691

About (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797691) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797691
• Molecular Formula: C26H34ClN3O3S
• Molecular Weight: 504.10 g/mol
• Exact Mass: 503.20
• IUPAC Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1
• InChI: InChI=1S/C26H34ClN3O3S/c1-33-19-5-6-22-20(16-19)25(21(27)17-29-22)23(32)7-8-26(18-31)9-13-30(14-10-26)12-3-2-4-24-28-11-15-34-24/h5-6,11,15-17,23,31-32H,2-4,7-10,12-14,18H2,1H3/t23-/m1/s1
• InChIKey: SVQWENRPCXNRJG-HSZRJFAPSA-N
• XLogP: 5.26
• TPSA: 78.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.10
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol (CID 20797691) is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1.

What is the InChIKey of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol?

The InChIKey is SVQWENRPCXNRJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c1-33-19-5-6-22-20(16-19)25(21(27)17-29-22)23(32)7-8-26(18-31)9-13-30(14-10-26)12-3-2-4-24-28-11-15-34-24/h5-6,11,15-17,23,31-32H,2-4,7-10,12-14,18H2,1H3/t23-/m1/s1.

What are the key properties of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol?

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol has a molecular weight of 504.10 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).