[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C25H33ClN2O4 — CID 68727205

IUPAC[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc12
InChIInChI=1S/C25H33ClN2O4/c1-15-13-28(14-16(2)30-15)25(29)24-17(3)20-11-21(26)23(12-22(20)32-24)31-19-7-9-27(10-8-19)18-5-4-6-18/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3/t15-,16+
InChIKeyWXRIQZIYQDJKLM-IYBDPMFKSA-N
MW461.00 g/mol
LogP5.04
Rot. Bonds4

About [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 68727205) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID68727205
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc12
InChIInChI=1S/C25H33ClN2O4/c1-15-13-28(14-16(2)30-15)25(29)24-17(3)20-11-21(26)23(12-22(20)32-24)31-19-7-9-27(10-8-19)18-5-4-6-18/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3/t15-,16+
InChIKeyWXRIQZIYQDJKLM-IYBDPMFKSA-N
XLogP5.04
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 68727205) is [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc12.
What is the InChIKey of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is WXRIQZIYQDJKLM-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-15-13-28(14-16(2)30-15)25(29)24-17(3)20-11-21(26)23(12-22(20)32-24)31-19-7-9-27(10-8-19)18-5-4-6-18/h11-12,15-16,18-19H,4-10,13-14H2,1-3H3/t15-,16+.
What are the key properties of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 461.00 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 68727205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).