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

C26H29ClN2O3S — CID 20797679

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

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (PubChem CID 20797679) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 20797679
• Molecular Formula: C26H29ClN2O3S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.16
• IUPAC Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CC#Cc4ccsc4)CC3)c2c1
• InChI: InChI=1S/C26H29ClN2O3S/c1-32-20-4-5-23-21(15-20)25(22(27)16-28-23)24(31)6-8-26(18-30)9-12-29(13-10-26)11-2-3-19-7-14-33-17-19/h4-5,7,14-17,24,30-31H,6,8-13,18H2,1H3/t24-/m1/s1
• InChIKey: VDRKTAYCJCAARZ-XMMPIXPASA-N
• XLogP: 4.90
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	4.90
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 (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (CID 20797679) is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CC#Cc4ccsc4)CC3)c2c1.

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

The InChIKey is VDRKTAYCJCAARZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-32-20-4-5-23-21(15-20)25(22(27)16-28-23)24(31)6-8-26(18-30)9-12-29(13-10-26)11-2-3-19-7-14-33-17-19/h4-5,7,14-17,24,30-31H,6,8-13,18H2,1H3/t24-/m1/s1.

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

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol has a molecular weight of 485.05 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).