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

C31H40N4O3 — CID 133065995

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

1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133065995) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1'-[3-(2-ethylbenzimidazol-1-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-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133065995
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: CCc1nc2ccccc2n1CCC(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1
• InChI: InChI=1S/C31H40N4O3/c1-2-28-33-25-12-4-5-13-26(25)35(28)20-15-29(36)34-21-17-31(18-22-34)16-8-7-11-24-10-3-6-14-27(24)38-23-9-19-32-30(31)37/h3-6,10,12-14H,2,7-9,11,15-23H2,1H3,(H,32,37)
• InChIKey: VEZHLSAGLKTLFJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 76.46 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	516.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2-ethylbenzimidazol-1-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-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133065995) is 1'-[3-(2-ethylbenzimidazol-1-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-(2-ethylbenzimidazol-1-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-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CCc1nc2ccccc2n1CCC(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1.

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

The InChIKey is VEZHLSAGLKTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-2-28-33-25-12-4-5-13-26(25)35(28)20-15-29(36)34-21-17-31(18-22-34)16-8-7-11-24-10-3-6-14-27(24)38-23-9-19-32-30(31)37/h3-6,10,12-14H,2,7-9,11,15-23H2,1H3,(H,32,37).

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

1'-[3-(2-ethylbenzimidazol-1-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 516.69 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-(2-ethylbenzimidazol-1-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 133065995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).