5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C31H40N4O4 — CID 133072150

About 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133072150) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133072150
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)Cn3c(C)nc4ccccc43)CCO2)C1=O
• InChI: InChI=1S/C31H40N4O4/c1-3-4-17-33-18-20-38-28-15-8-5-11-25(28)12-9-10-16-31(30(33)37)23-34(19-21-39-31)29(36)22-35-24(2)32-26-13-6-7-14-27(26)35/h5-8,11,13-15H,3-4,9-10,12,16-23H2,1-2H3
• InChIKey: LRQDXCSRLBBAFA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133072150) is 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)Cn3c(C)nc4ccccc43)CCO2)C1=O.

What is the InChIKey of 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is LRQDXCSRLBBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-3-4-17-33-18-20-38-28-15-8-5-11-25(28)12-9-10-16-31(30(33)37)23-34(19-21-39-31)29(36)22-35-24(2)32-26-13-6-7-14-27(26)35/h5-8,11,13-15H,3-4,9-10,12,16-23H2,1-2H3.

What are the key properties of 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 532.69 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133072150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).