1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one

C26H39N3O3 — CID 58045710

About 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one

1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one (PubChem CID 58045710) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one
• PubChem CID: 58045710
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one
• SMILES: O=C(CC1CCC(CCN2CCN(c3nccc4c3OCC4)CC2)CC1)CC1(O)CCC1
• InChI: InChI=1S/C26H39N3O3/c30-23(19-26(31)9-1-10-26)18-21-4-2-20(3-5-21)7-12-28-13-15-29(16-14-28)25-24-22(6-11-27-25)8-17-32-24/h6,11,20-21,31H,1-5,7-10,12-19H2
• InChIKey: KJQLBOPHBUPERT-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one?

The IUPAC name of 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one (CID 58045710) is 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one.

What is the SMILES notation for 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one?

The canonical SMILES for 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one is O=C(CC1CCC(CCN2CCN(c3nccc4c3OCC4)CC2)CC1)CC1(O)CCC1.

What is the InChIKey of 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one?

The InChIKey is KJQLBOPHBUPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c30-23(19-26(31)9-1-10-26)18-21-4-2-20(3-5-21)7-12-28-13-15-29(16-14-28)25-24-22(6-11-27-25)8-17-32-24/h6,11,20-21,31H,1-5,7-10,12-19H2.

What are the key properties of 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one?

1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one has a molecular weight of 441.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one is sourced from PubChem (CID 58045710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).