1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C31H42N4O3 — CID 133072472

About 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133072472) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]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-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133072472
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CCC(Cc2ccccn2)C1
• InChI: InChI=1S/C31H42N4O3/c36-29(35-18-12-25(23-35)22-27-10-4-6-16-32-27)24-34-19-14-31(15-20-34)13-5-3-9-26-8-1-2-11-28(26)38-21-7-17-33-30(31)37/h1-2,4,6,8,10-11,16,25H,3,5,7,9,12-15,17-24H2,(H,33,37)
• InChIKey: GYBGQYVOTVPHBH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]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-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133072472) is 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]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-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]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-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CCC(Cc2ccccn2)C1.

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

The InChIKey is GYBGQYVOTVPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c36-29(35-18-12-25(23-35)22-27-10-4-6-16-32-27)24-34-19-14-31(15-20-34)13-5-3-9-26-8-1-2-11-28(26)38-21-7-17-33-30(31)37/h1-2,4,6,8,10-11,16,25H,3,5,7,9,12-15,17-24H2,(H,33,37).

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

1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 518.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133072472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).