[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol

C31H41FN4O3S — CID 22471391

About [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol

[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 22471391) has the molecular formula C31H41FN4O3S and a molecular weight of 568.76 g/mol. Its IUPAC name is [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol
• PubChem CID: 22471391
• Molecular Formula: C31H41FN4O3S
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.29
• IUPAC Name: [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C31H41FN4O3S/c1-38-25-5-6-28-26(20-25)30(24(21-34-28)22-36-14-17-39-18-15-36)27(32)7-8-31(23-37)9-12-35(13-10-31)16-19-40-29-4-2-3-11-33-29/h2-6,11,20-21,27,37H,7-10,12-19,22-23H2,1H3
• InChIKey: LUPIAQZYIZYOOZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The IUPAC name of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 22471391) is [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1.

What is the InChIKey of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The InChIKey is LUPIAQZYIZYOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3S/c1-38-25-5-6-28-26(20-25)30(24(21-34-28)22-36-14-17-39-18-15-36)27(32)7-8-31(23-37)9-12-35(13-10-31)16-19-40-29-4-2-3-11-33-29/h2-6,11,20-21,27,37H,7-10,12-19,22-23H2,1H3.

What are the key properties of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol?

[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 568.76 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).