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

C31H43N5O3 — CID 133067508

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

1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133067508) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133067508
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: Cc1nccc(C2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1
• InChI: InChI=1S/C31H43N5O3/c1-24-32-17-12-27(34-24)26-10-6-18-36(22-26)29(37)23-35-19-14-31(15-20-35)13-5-4-9-25-8-2-3-11-28(25)39-21-7-16-33-30(31)38/h2-3,8,11-12,17,26H,4-7,9-10,13-16,18-23H2,1H3,(H,33,38)
• InChIKey: ZPUJQAJJVCJARU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133067508) is 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]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'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is Cc1nccc(C2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1.

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

The InChIKey is ZPUJQAJJVCJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-24-32-17-12-27(34-24)26-10-6-18-36(22-26)29(37)23-35-19-14-31(15-20-35)13-5-4-9-25-8-2-3-11-28(25)39-21-7-16-33-30(31)38/h2-3,8,11-12,17,26H,4-7,9-10,13-16,18-23H2,1H3,(H,33,38).

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

1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 533.72 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133067508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).