[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone

C23H32N2O5 — CID 110215429

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
SMILESCOc1ccccc1C1=NOC(CC2(C(=O)N3CCCC(CO)C3)CCOCC2)C1
InChIInChI=1S/C23H32N2O5/c1-28-21-7-3-2-6-19(21)20-13-18(30-24-20)14-23(8-11-29-12-9-23)22(27)25-10-4-5-17(15-25)16-26/h2-3,6-7,17-18,26H,4-5,8-16H2,1H3
InChIKeyZODHCUAQFMNLJD-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.61
Rot. Bonds6

About [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone

[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone (PubChem CID 110215429) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
PubChem CID110215429
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
SMILESCOc1ccccc1C1=NOC(CC2(C(=O)N3CCCC(CO)C3)CCOCC2)C1
InChIInChI=1S/C23H32N2O5/c1-28-21-7-3-2-6-19(21)20-13-18(30-24-20)14-23(8-11-29-12-9-23)22(27)25-10-4-5-17(15-25)16-26/h2-3,6-7,17-18,26H,4-5,8-16H2,1H3
InChIKeyZODHCUAQFMNLJD-UHFFFAOYSA-N
XLogP2.61
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone (CID 110215429) is [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone is COc1ccccc1C1=NOC(CC2(C(=O)N3CCCC(CO)C3)CCOCC2)C1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The InChIKey is ZODHCUAQFMNLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-28-21-7-3-2-6-19(21)20-13-18(30-24-20)14-23(8-11-29-12-9-23)22(27)25-10-4-5-17(15-25)16-26/h2-3,6-7,17-18,26H,4-5,8-16H2,1H3.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone has a molecular weight of 416.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone is sourced from PubChem (CID 110215429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).