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

C26H30N2O3S — CID 69355262

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

(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69355262) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• PubChem CID: 69355262
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccsc4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C26H30N2O3S/c1-31-22-5-6-25-24(15-22)23(8-11-27-25)26(30)7-4-20-9-13-28(16-21(20)17-29)12-2-3-19-10-14-32-18-19/h5-6,8,10-11,14-15,18,20-21,26,29-30H,4,7,9,12-13,16-17H2,1H3/t20?,21-,26+/m1/s1
• InChIKey: GMBAQPBEASBMOV-LQUQGGFKSA-N
• XLogP: 4.10
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 69355262) is (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

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

The canonical SMILES for (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccsc4)C[C@@H]3CO)c2c1.

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

The InChIKey is GMBAQPBEASBMOV-LQUQGGFKSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-31-22-5-6-25-24(15-22)23(8-11-27-25)26(30)7-4-20-9-13-28(16-21(20)17-29)12-2-3-19-10-14-32-18-19/h5-6,8,10-11,14-15,18,20-21,26,29-30H,4,7,9,12-13,16-17H2,1H3/t20?,21-,26+/m1/s1.

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

(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 450.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69355262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).