(9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one

C31H38N4O4 — CID 110074622

About (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one

(9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one (PubChem CID 110074622) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one
• PubChem CID: 110074622
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one
• SMILES: CC(C)c1nc2ccccc2n1CCCC(=O)N1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1
• InChI: InChI=1S/C31H38N4O4/c1-23(2)29-33-25-12-4-5-13-26(25)35(29)18-9-15-28(36)34-19-21-39-31(22-34)16-8-7-11-24-10-3-6-14-27(24)38-20-17-32-30(31)37/h3-8,10,12-14,23H,9,11,15-22H2,1-2H3,(H,32,37)/b8-7+
• InChIKey: MPZSKDXMYZXNLJ-BQYQJAHWSA-N
• XLogP: 4.24
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The IUPAC name of (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one (CID 110074622) is (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one.

What is the SMILES notation for (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The canonical SMILES for (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one is CC(C)c1nc2ccccc2n1CCCC(=O)N1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1.

What is the InChIKey of (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

The InChIKey is MPZSKDXMYZXNLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-23(2)29-33-25-12-4-5-13-26(25)35(29)18-9-15-28(36)34-19-21-39-31(22-34)16-8-7-11-24-10-3-6-14-27(24)38-20-17-32-30(31)37/h3-8,10,12-14,23H,9,11,15-22H2,1-2H3,(H,32,37)/b8-7+.

What are the key properties of (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one?

(9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one has a molecular weight of 530.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4'-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one is sourced from PubChem (CID 110074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).