2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone

C31H43N3O3 — CID 58045705

About 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone

2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone (PubChem CID 58045705) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
• PubChem CID: 58045705
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
• SMILES: CC(C)(C)Oc1ccc(C(=O)CC2CCC(CCN3CCN(c4nccc5c4OCC5)CC3)CC2)cc1
• InChI: InChI=1S/C31H43N3O3/c1-31(2,3)37-27-10-8-25(9-11-27)28(35)22-24-6-4-23(5-7-24)13-16-33-17-19-34(20-18-33)30-29-26(12-15-32-30)14-21-36-29/h8-12,15,23-24H,4-7,13-14,16-22H2,1-3H3
• InChIKey: BKXNZWQLPQSNNN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?

The IUPAC name of 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone (CID 58045705) is 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone.

What is the SMILES notation for 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?

The canonical SMILES for 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone is CC(C)(C)Oc1ccc(C(=O)CC2CCC(CCN3CCN(c4nccc5c4OCC5)CC3)CC2)cc1.

What is the InChIKey of 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?

The InChIKey is BKXNZWQLPQSNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-31(2,3)37-27-10-8-25(9-11-27)28(35)22-24-6-4-23(5-7-24)13-16-33-17-19-34(20-18-33)30-29-26(12-15-32-30)14-21-36-29/h8-12,15,23-24H,4-7,13-14,16-22H2,1-3H3.

What are the key properties of 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone?

2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone has a molecular weight of 505.70 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 58045705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).