(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol

C₂₇H₃₅N₃O₄S — CID 20798054

About (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol (PubChem CID 20798054) has the molecular formula C₂₇H₃₅N₃O₄S and a molecular weight of 497.66 g/mol. Its IUPAC name is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 20798054
• Molecular Formula: C₂₇H₃₅N₃O₄S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C27H35N3O4S/c1-34-21-5-6-23-22(16-21)26(20(18-31)17-29-23)24(33)7-8-27(19-32)9-12-30(13-10-27)14-15-35-25-4-2-3-11-28-25/h2-6,11,16-17,24,31-33H,7-10,12-15,18-19H2,1H3/t24-/m1/s1
• InChIKey: YYODTXQSCGAVFZ-XMMPIXPASA-N
• XLogP: 3.81
• TPSA: 98.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol (CID 20798054) is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1.

What is the InChIKey of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol?

The InChIKey is YYODTXQSCGAVFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-34-21-5-6-23-22(16-21)26(20(18-31)17-29-23)24(33)7-8-27(19-32)9-12-30(13-10-27)14-15-35-25-4-2-3-11-28-25/h2-6,11,16-17,24,31-33H,7-10,12-15,18-19H2,1H3/t24-/m1/s1.

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

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol has a molecular weight of 497.66 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20798054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20798054 — identifiers, structure, computed properties (public domain)

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