benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C35H39NO5 — CID 67519176

About benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 67519176) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• PubChem CID: 67519176
• Molecular Formula: C35H39NO5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.28
• IUPAC Name: benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• SMILES: CCC(C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3)c1ccccc1
• InChI: InChI=1S/C35H39NO5/c1-2-29(26-13-7-4-8-14-26)33(37)41-24-40-28-17-16-27-21-32-30-15-9-10-18-35(30,31(27)22-28)19-20-36(32)34(38)39-23-25-11-5-3-6-12-25/h3-8,11-14,16-17,22,29-30,32H,2,9-10,15,18-21,23-24H2,1H3/t29?,30-,32+,35+/m0/s1
• InChIKey: INYIBUHXWVLFKA-OXHZPVSVSA-N
• XLogP: 7.16
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The IUPAC name of benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 67519176) is benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

What is the SMILES notation for benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The canonical SMILES for benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is CCC(C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3)c1ccccc1.

What is the InChIKey of benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The InChIKey is INYIBUHXWVLFKA-OXHZPVSVSA-N. The full InChI is InChI=1S/C35H39NO5/c1-2-29(26-13-7-4-8-14-26)33(37)41-24-40-28-17-16-27-21-32-30-15-9-10-18-35(30,31(27)22-28)19-20-36(32)34(38)39-23-25-11-5-3-6-12-25/h3-8,11-14,16-17,22,29-30,32H,2,9-10,15,18-21,23-24H2,1H3/t29?,30-,32+,35+/m0/s1.

What are the key properties of benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 67519176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).