(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

C31H47N3O4S — CID 20798229

About (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (PubChem CID 20798229) has the molecular formula C31H47N3O4S and a molecular weight of 557.80 g/mol. Its IUPAC name is (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• PubChem CID: 20798229
• Molecular Formula: C31H47N3O4S
• Molecular Weight: 557.80 g/mol
• Exact Mass: 557.33
• IUPAC Name: (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CCSC4CCCC4)CC3)c2c1
• InChI: InChI=1S/C31H47N3O4S/c1-37-25-6-7-28-27(20-25)30(24(21-32-28)22-34-14-17-38-18-15-34)29(36)8-9-31(23-35)10-12-33(13-11-31)16-19-39-26-4-2-3-5-26/h6-7,20-21,26,29,35-36H,2-5,8-19,22-23H2,1H3/t29-/m1/s1
• InChIKey: PPCYZNJZBAUWDF-GDLZYMKVSA-N
• XLogP: 4.64
• TPSA: 78.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The IUPAC name of (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (CID 20798229) is (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CCSC4CCCC4)CC3)c2c1.

What is the InChIKey of (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The InChIKey is PPCYZNJZBAUWDF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H47N3O4S/c1-37-25-6-7-28-27(20-25)30(24(21-32-28)22-34-14-17-38-18-15-34)29(36)8-9-31(23-35)10-12-33(13-11-31)16-19-39-26-4-2-3-5-26/h6-7,20-21,26,29,35-36H,2-5,8-19,22-23H2,1H3/t29-/m1/s1.

What are the key properties of (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol has a molecular weight of 557.80 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is sourced from PubChem (CID 20798229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).