3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C47H61N7O7 — CID 71209311

About 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 71209311) has the molecular formula C47H61N7O7 and a molecular weight of 836.05 g/mol. Its IUPAC name is 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• PubChem CID: 71209311
• Molecular Formula: C47H61N7O7
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.46
• IUPAC Name: 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• SMILES: O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)Cn4cnc6ccccc64)CCO5)c3)C3CCCCC3)ccc(O)c2N1
• InChI: InChI=1S/C47H61N7O7/c55-41-14-13-37(46-45(41)50-42(56)32-60-46)15-20-48-21-24-54(38-9-2-1-3-10-38)43(57)17-27-59-26-16-35-7-6-8-36(29-35)30-51-22-18-47(19-23-51)33-52(25-28-61-47)44(58)31-53-34-49-39-11-4-5-12-40(39)53/h4-8,11-14,29,34,38,48,55H,1-3,9-10,15-28,30-33H2,(H,50,56)
• InChIKey: CZKPLTFABPGQPH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 150.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The IUPAC name of 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 71209311) is 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

What is the SMILES notation for 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The canonical SMILES for 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)Cn4cnc6ccccc64)CCO5)c3)C3CCCCC3)ccc(O)c2N1.

What is the InChIKey of 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The InChIKey is CZKPLTFABPGQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N7O7/c55-41-14-13-37(46-45(41)50-42(56)32-60-46)15-20-48-21-24-54(38-9-2-1-3-10-38)43(57)17-27-59-26-16-35-7-6-8-36(29-35)30-51-22-18-47(19-23-51)33-52(25-28-61-47)44(58)31-53-34-49-39-11-4-5-12-40(39)53/h4-8,11-14,29,34,38,48,55H,1-3,9-10,15-28,30-33H2,(H,50,56).

What are the key properties of 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 836.05 g/mol, XLogP of 4.91, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-[2-(benzimidazol-1-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 71209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).