(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol

C27H33N3O3S — CID 20797314

About (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (PubChem CID 20797314) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 20797314
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C27H33N3O3S/c1-33-21-6-7-24-23(16-21)26(20(17-28)18-29-24)25(32)8-9-27(19-31)10-13-30(14-11-27)12-2-4-22-5-3-15-34-22/h3,5-7,15-16,18,25,31-32H,8-14,17,19,28H2,1H3/t25-/m1/s1
• InChIKey: ZAEVOJZPTDLJRY-RUZDIDTESA-N
• XLogP: 3.70
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (CID 20797314) is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.

What is the InChIKey of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol?

The InChIKey is ZAEVOJZPTDLJRY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-33-21-6-7-24-23(16-21)26(20(17-28)18-29-24)25(32)8-9-27(19-31)10-13-30(14-11-27)12-2-4-22-5-3-15-34-22/h3,5-7,15-16,18,25,31-32H,8-14,17,19,28H2,1H3/t25-/m1/s1.

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

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol has a molecular weight of 479.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).