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

C36H43NO5 — CID 59315842

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

benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 59315842) has the molecular formula C36H43NO5 and a molecular weight of 569.74 g/mol. Its IUPAC name is benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• PubChem CID: 59315842
• Molecular Formula: C36H43NO5
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.31
• IUPAC Name: benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCOC(=O)C24CC5CC(CC(C5)C2)C4)cc13
• InChI: InChI=1S/C36H43NO5/c38-33(35-19-25-14-26(20-35)16-27(15-25)21-35)42-23-41-29-10-9-28-17-32-30-8-4-5-11-36(30,31(28)18-29)12-13-37(32)34(39)40-22-24-6-2-1-3-7-24/h1-3,6-7,9-10,18,25-27,30,32H,4-5,8,11-17,19-23H2/t25?,26?,27?,30-,32+,35?,36+/m1/s1
• InChIKey: YHEZHQPANGVJHD-NTDITZSQSA-N
• XLogP: 7.18
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	7.18
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 (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The IUPAC name of benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 59315842) is benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

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

The canonical SMILES for benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is O=C(OCc1ccccc1)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCOC(=O)C24CC5CC(CC(C5)C2)C4)cc13.

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

The InChIKey is YHEZHQPANGVJHD-NTDITZSQSA-N. The full InChI is InChI=1S/C36H43NO5/c38-33(35-19-25-14-26(20-35)16-27(15-25)21-35)42-23-41-29-10-9-28-17-32-30-8-4-5-11-36(30,31(28)18-29)12-13-37(32)34(39)40-22-24-6-2-1-3-7-24/h1-3,6-7,9-10,18,25-27,30,32H,4-5,8,11-17,19-23H2/t25?,26?,27?,30-,32+,35?,36+/m1/s1.

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

benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 569.74 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 59315842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).