1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C31H42N4O3 — CID 133068491

About 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133068491) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133068491
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: Cc1cccc(C2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1
• InChI: InChI=1S/C31H42N4O3/c1-24-8-6-12-27(33-24)26-11-7-18-35(22-26)29(36)23-34-19-15-31(16-20-34)14-5-4-10-25-9-2-3-13-28(25)38-21-17-32-30(31)37/h2-3,6,8-9,12-13,26H,4-5,7,10-11,14-23H2,1H3,(H,32,37)
• InChIKey: AUDJKJIGSGHNIR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133068491) is 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1cccc(C2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1.

What is the InChIKey of 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is AUDJKJIGSGHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-24-8-6-12-27(33-24)26-11-7-18-35(22-26)29(36)23-34-19-15-31(16-20-34)14-5-4-10-25-9-2-3-13-28(25)38-21-17-32-30(31)37/h2-3,6,8-9,12-13,26H,4-5,7,10-11,14-23H2,1H3,(H,32,37).

What are the key properties of 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 518.70 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).