4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

C28H32N2O2 — CID 23529265

IUPAC4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CC=C(c2ccc3occc3c2)CC1)c1ccccn1
InChIInChI=1S/C28H32N2O2/c31-28(22-6-2-1-3-7-22)25(26-8-4-5-15-29-26)13-18-30-16-11-21(12-17-30)23-9-10-27-24(20-23)14-19-32-27/h4-5,8-11,14-15,19-20,22,25H,1-3,6-7,12-13,16-18H2
InChIKeyJSYZDIJLBXWUKJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.24
Rot. Bonds7

About 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (PubChem CID 23529265) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
PubChem CID23529265
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CC=C(c2ccc3occc3c2)CC1)c1ccccn1
InChIInChI=1S/C28H32N2O2/c31-28(22-6-2-1-3-7-22)25(26-8-4-5-15-29-26)13-18-30-16-11-21(12-17-30)23-9-10-27-24(20-23)14-19-32-27/h4-5,8-11,14-15,19-20,22,25H,1-3,6-7,12-13,16-18H2
InChIKeyJSYZDIJLBXWUKJ-UHFFFAOYSA-N
XLogP6.24
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (CID 23529265) is 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is O=C(C1CCCCC1)C(CCN1CC=C(c2ccc3occc3c2)CC1)c1ccccn1.
What is the InChIKey of 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The InChIKey is JSYZDIJLBXWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-28(22-6-2-1-3-7-22)25(26-8-4-5-15-29-26)13-18-30-16-11-21(12-17-30)23-9-10-27-24(20-23)14-19-32-27/h4-5,8-11,14-15,19-20,22,25H,1-3,6-7,12-13,16-18H2.
What are the key properties of 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one has a molecular weight of 428.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 23529265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).