1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C33H45N5O4 — CID 133070999

About 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133070999) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133070999
• Molecular Formula: C33H45N5O4
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: CC(=O)N1CCC(c2cnc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)CC1
• InChI: InChI=1S/C33H45N5O4/c1-25(39)37-18-12-26(13-19-37)29-24-35-28(23-36-29)10-11-31(40)38-20-15-33(16-21-38)14-5-4-8-27-7-2-3-9-30(27)42-22-6-17-34-32(33)41/h2-3,7,9,23-24,26H,4-6,8,10-22H2,1H3,(H,34,41)
• InChIKey: FJGUKCIGNAUBQI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The IUPAC name of 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133070999) is 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

What is the SMILES notation for 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CC(=O)N1CCC(c2cnc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)CC1.

What is the InChIKey of 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The InChIKey is FJGUKCIGNAUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-25(39)37-18-12-26(13-19-37)29-24-35-28(23-36-29)10-11-31(40)38-20-15-33(16-21-38)14-5-4-8-27-7-2-3-9-30(27)42-22-6-17-34-32(33)41/h2-3,7,9,23-24,26H,4-6,8,10-22H2,1H3,(H,34,41).

What are the key properties of 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 575.75 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133070999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).