[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone

C28H34N2O3 — CID 10003715

IUPAC[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C28H34N2O3/c1-20-4-3-5-21(2)30(20)13-12-26-19-25-18-24(10-11-27(25)33-26)22-6-8-23(9-7-22)28(31)29-14-16-32-17-15-29/h6-11,18-21H,3-5,12-17H2,1-2H3/t20-,21+
InChIKeyQOZSXRMOBARPHS-OYRHEFFESA-N
MW446.59 g/mol
LogP5.38
Rot. Bonds5

About [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone

[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 10003715) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID10003715
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C28H34N2O3/c1-20-4-3-5-21(2)30(20)13-12-26-19-25-18-24(10-11-27(25)33-26)22-6-8-23(9-7-22)28(31)29-14-16-32-17-15-29/h6-11,18-21H,3-5,12-17H2,1-2H3/t20-,21+
InChIKeyQOZSXRMOBARPHS-OYRHEFFESA-N
XLogP5.38
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (CID 10003715) is [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1.
What is the InChIKey of [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is QOZSXRMOBARPHS-OYRHEFFESA-N. The full InChI is InChI=1S/C28H34N2O3/c1-20-4-3-5-21(2)30(20)13-12-26-19-25-18-24(10-11-27(25)33-26)22-6-8-23(9-7-22)28(31)29-14-16-32-17-15-29/h6-11,18-21H,3-5,12-17H2,1-2H3/t20-,21+.
What are the key properties of [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
[4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 446.59 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10003715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).