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

C34H47N5O4 — CID 110062760

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

1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 110062760) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is 1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 110062760
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: 1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: CC(=O)N1CCCC(c2cc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)nc(C)n2)C1
• InChI: InChI=1S/C34H47N5O4/c1-25-36-29(23-30(37-25)28-11-7-19-39(24-28)26(2)40)13-14-32(41)38-20-16-34(17-21-38)15-6-5-10-27-9-3-4-12-31(27)43-22-8-18-35-33(34)42/h3-4,9,12,23,28H,5-8,10-11,13-22,24H2,1-2H3,(H,35,42)
• InChIKey: PENAKOUXJMUPMW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 110062760) is 1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CC(=O)N1CCCC(c2cc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)nc(C)n2)C1.

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

The InChIKey is PENAKOUXJMUPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-25-36-29(23-30(37-25)28-11-7-19-39(24-28)26(2)40)13-14-32(41)38-20-16-34(17-21-38)15-6-5-10-27-9-3-4-12-31(27)43-22-8-18-35-33(34)42/h3-4,9,12,23,28H,5-8,10-11,13-22,24H2,1-2H3,(H,35,42).

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

1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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 589.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-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 110062760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).