[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone

C28H34N2O4 — CID 25295924

IUPAC[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
SMILESCc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)c1
InChIInChI=1S/C28H34N2O4/c1-19-5-4-6-22(13-19)18-29-11-9-28(32,10-12-29)24-7-8-25-23(14-24)15-26(34-25)27(31)30-16-20(2)33-21(3)17-30/h4-8,13-15,20-21,32H,9-12,16-18H2,1-3H3/t20-,21+
InChIKeyZZQGPGCEWIHZHD-OYRHEFFESA-N
MW462.59 g/mol
LogP4.47
Rot. Bonds4

About [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone (PubChem CID 25295924) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
PubChem CID25295924
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
SMILESCc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)c1
InChIInChI=1S/C28H34N2O4/c1-19-5-4-6-22(13-19)18-29-11-9-28(32,10-12-29)24-7-8-25-23(14-24)15-26(34-25)27(31)30-16-20(2)33-21(3)17-30/h4-8,13-15,20-21,32H,9-12,16-18H2,1-3H3/t20-,21+
InChIKeyZZQGPGCEWIHZHD-OYRHEFFESA-N
XLogP4.47
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone (CID 25295924) is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone is Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)c1.
What is the InChIKey of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
The InChIKey is ZZQGPGCEWIHZHD-OYRHEFFESA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-5-4-6-22(13-19)18-29-11-9-28(32,10-12-29)24-7-8-25-23(14-24)15-26(34-25)27(31)30-16-20(2)33-21(3)17-30/h4-8,13-15,20-21,32H,9-12,16-18H2,1-3H3/t20-,21+.
What are the key properties of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone?
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone has a molecular weight of 462.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 25295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).