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

C33H44N4O4 — CID 110062758

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

1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 110062758) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 110062758
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: CC(=O)N1CCCC1c1cccc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n1
• InChI: InChI=1S/C33H44N4O4/c1-25(38)37-21-7-13-29(37)28-12-6-11-27(35-28)15-16-31(39)36-22-18-33(19-23-36)17-5-4-10-26-9-2-3-14-30(26)41-24-8-20-34-32(33)40/h2-3,6,9,11-12,14,29H,4-5,7-8,10,13,15-24H2,1H3,(H,34,40)
• InChIKey: XMCOKBUXPAAJCL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 110062758) is 1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CC(=O)N1CCCC1c1cccc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n1.

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

The InChIKey is XMCOKBUXPAAJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-25(38)37-21-7-13-29(37)28-12-6-11-27(35-28)15-16-31(39)36-22-18-33(19-23-36)17-5-4-10-26-9-2-3-14-30(26)41-24-8-20-34-32(33)40/h2-3,6,9,11-12,14,29H,4-5,7-8,10,13,15-24H2,1H3,(H,34,40).

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

1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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 560.74 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]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 110062758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).