[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone

C25H28N2O3 — CID 25365656

IUPAC[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
SMILESCc1ccc2nccc(C(=O)N3CCC[C@@](CO)(CCOc4ccccc4)C3)c2c1
InChIInChI=1S/C25H28N2O3/c1-19-8-9-23-22(16-19)21(10-13-26-23)24(29)27-14-5-11-25(17-27,18-28)12-15-30-20-6-3-2-4-7-20/h2-4,6-10,13,16,28H,5,11-12,14-15,17-18H2,1H3/t25-/m1/s1
InChIKeyIVGAEHCNIXLVCV-RUZDIDTESA-N
MW404.51 g/mol
LogP4.23
Rot. Bonds6

About [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone

[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone (PubChem CID 25365656) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
PubChem CID25365656
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone
SMILESCc1ccc2nccc(C(=O)N3CCC[C@@](CO)(CCOc4ccccc4)C3)c2c1
InChIInChI=1S/C25H28N2O3/c1-19-8-9-23-22(16-19)21(10-13-26-23)24(29)27-14-5-11-25(17-27,18-28)12-15-30-20-6-3-2-4-7-20/h2-4,6-10,13,16,28H,5,11-12,14-15,17-18H2,1H3/t25-/m1/s1
InChIKeyIVGAEHCNIXLVCV-RUZDIDTESA-N
XLogP4.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone (CID 25365656) is [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone is Cc1ccc2nccc(C(=O)N3CCC[C@@](CO)(CCOc4ccccc4)C3)c2c1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
The InChIKey is IVGAEHCNIXLVCV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N2O3/c1-19-8-9-23-22(16-19)21(10-13-26-23)24(29)27-14-5-11-25(17-27,18-28)12-15-30-20-6-3-2-4-7-20/h2-4,6-10,13,16,28H,5,11-12,14-15,17-18H2,1H3/t25-/m1/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone?
[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone has a molecular weight of 404.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(6-methylquinolin-4-yl)methanone is sourced from PubChem (CID 25365656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).