(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol

C29H37F2N3O4 — CID 20797766

About (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol

(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol (PubChem CID 20797766) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
• PubChem CID: 20797766
• Molecular Formula: C29H37F2N3O4
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(CO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H37F2N3O4/c1-33(2)26-18-32-25-5-4-22(37-3)17-24(25)28(26)27(36)6-7-29(19-35)8-10-34(11-9-29)12-13-38-23-15-20(30)14-21(31)16-23/h4-5,14-18,27,35-36H,6-13,19H2,1-3H3/t27-/m1/s1
• InChIKey: PTLRGFLXMFAZOS-HHHXNRCGSA-N
• XLogP: 4.55
• TPSA: 78.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?

The IUPAC name of (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol (CID 20797766) is (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(CO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?

The InChIKey is PTLRGFLXMFAZOS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-33(2)26-18-32-25-5-4-22(37-3)17-24(25)28(26)27(36)6-7-29(19-35)8-10-34(11-9-29)12-13-38-23-15-20(30)14-21(31)16-23/h4-5,14-18,27,35-36H,6-13,19H2,1-3H3/t27-/m1/s1.

What are the key properties of (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?

(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol has a molecular weight of 529.63 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol is sourced from PubChem (CID 20797766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).