benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate

C36H42N2O4 — CID 88890686

About benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate

benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 88890686) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate
• PubChem CID: 88890686
• Molecular Formula: C36H42N2O4
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.31
• IUPAC Name: benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate
• SMILES: CCCCOc1cc2c(cc1Nc1ccccc1C=O)C[C@H]1C3CCCC[C@@]23CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H42N2O4/c1-2-3-20-41-34-23-30-28(21-32(34)37-31-16-8-7-14-27(31)24-39)22-33-29-15-9-10-17-36(29,30)18-11-19-38(33)35(40)42-25-26-12-5-4-6-13-26/h4-8,12-14,16,21,23-24,29,33,37H,2-3,9-11,15,17-20,22,25H2,1H3/t29?,33-,36-/m0/s1
• InChIKey: JOPMQYUARGFLAA-YNOCVOMASA-N
• XLogP: 8.21
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate?

The IUPAC name of benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate (CID 88890686) is benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate.

What is the SMILES notation for benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate?

The canonical SMILES for benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate is CCCCOc1cc2c(cc1Nc1ccccc1C=O)C[C@H]1C3CCCC[C@@]23CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate?

The InChIKey is JOPMQYUARGFLAA-YNOCVOMASA-N. The full InChI is InChI=1S/C36H42N2O4/c1-2-3-20-41-34-23-30-28(21-32(34)37-31-16-8-7-14-27(31)24-39)22-33-29-15-9-10-17-36(29,30)18-11-19-38(33)35(40)42-25-26-12-5-4-6-13-26/h4-8,12-14,16,21,23-24,29,33,37H,2-3,9-11,15,17-20,22,25H2,1H3/t29?,33-,36-/m0/s1.

What are the key properties of benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate?

benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,9S)-4-butoxy-5-(2-formylanilino)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 88890686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).