[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone

C28H29N5O3 — CID 59636724

IUPAC[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone
SMILESO=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C28H29N5O3/c34-28(33-19-24(20-33)35-23-7-4-10-29-18-23)26-17-21-5-3-8-25(27(21)36-26)32-15-13-31(14-16-32)12-9-22-6-1-2-11-30-22/h1-8,10-11,17-18,24H,9,12-16,19-20H2
InChIKeyKYRROGZKWQXONT-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.49
Rot. Bonds7

About [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone

[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone (PubChem CID 59636724) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone
PubChem CID59636724
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone
SMILESO=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C28H29N5O3/c34-28(33-19-24(20-33)35-23-7-4-10-29-18-23)26-17-21-5-3-8-25(27(21)36-26)32-15-13-31(14-16-32)12-9-22-6-1-2-11-30-22/h1-8,10-11,17-18,24H,9,12-16,19-20H2
InChIKeyKYRROGZKWQXONT-UHFFFAOYSA-N
XLogP3.49
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone?
The IUPAC name of [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone (CID 59636724) is [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone.
What is the SMILES notation for [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone?
The canonical SMILES for [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone is O=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CC(Oc2cccnc2)C1.
What is the InChIKey of [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone?
The InChIKey is KYRROGZKWQXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-28(33-19-24(20-33)35-23-7-4-10-29-18-23)26-17-21-5-3-8-25(27(21)36-26)32-15-13-31(14-16-32)12-9-22-6-1-2-11-30-22/h1-8,10-11,17-18,24H,9,12-16,19-20H2.
What are the key properties of [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone?
[7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone has a molecular weight of 483.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone is sourced from PubChem (CID 59636724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).