1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C30H38N4O5 — CID 110062926

About 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 110062926) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• PubChem CID: 110062926
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• SMILES: CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCCc3nc(-c4ccco4)no3)CC2)C1=O
• InChI: InChI=1S/C30H38N4O5/c1-33-20-22-38-24-11-5-4-10-23(24)9-3-2-6-15-30(29(33)36)16-18-34(19-17-30)27(35)14-7-13-26-31-28(32-39-26)25-12-8-21-37-25/h4-5,8,10-12,21H,2-3,6-7,9,13-20,22H2,1H3
• InChIKey: FBLLAKAPYKCASP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 101.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 110062926) is 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCCc3nc(-c4ccco4)no3)CC2)C1=O.

What is the InChIKey of 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The InChIKey is FBLLAKAPYKCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-33-20-22-38-24-11-5-4-10-23(24)9-3-2-6-15-30(29(33)36)16-18-34(19-17-30)27(35)14-7-13-26-31-28(32-39-26)25-12-8-21-37-25/h4-5,8,10-12,21H,2-3,6-7,9,13-20,22H2,1H3.

What are the key properties of 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 534.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110062926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).