benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

C37H37N3O5 — CID 66959833

About benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (PubChem CID 66959833) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
• PubChem CID: 66959833
• Molecular Formula: C37H37N3O5
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.27
• IUPAC Name: benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c(OCc2ccccc2)cc13
• InChI: InChI=1S/C37H37N3O5/c41-36(45-25-27-11-5-2-6-12-27)39-20-19-37-18-8-7-13-31(37)34(39)22-28-21-33(38-29-14-16-30(17-15-29)40(42)43)35(23-32(28)37)44-24-26-9-3-1-4-10-26/h1-6,9-12,14-17,21,23,31,34,38H,7-8,13,18-20,22,24-25H2/t31-,34+,37+/m0/s1
• InChIKey: PSDBZWJOJSUEHU-JTLVTJOGSA-N
• XLogP: 8.31
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The IUPAC name of benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (CID 66959833) is benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

What is the SMILES notation for benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The canonical SMILES for benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is O=C(OCc1ccccc1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c(OCc2ccccc2)cc13.

What is the InChIKey of benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The InChIKey is PSDBZWJOJSUEHU-JTLVTJOGSA-N. The full InChI is InChI=1S/C37H37N3O5/c41-36(45-25-27-11-5-2-6-12-27)39-20-19-37-18-8-7-13-31(37)34(39)22-28-21-33(38-29-14-16-30(17-15-29)40(42)43)35(23-32(28)37)44-24-26-9-3-1-4-10-26/h1-6,9-12,14-17,21,23,31,34,38H,7-8,13,18-20,22,24-25H2/t31-,34+,37+/m0/s1.

What are the key properties of benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,9R,10R)-5-(4-nitroanilino)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 66959833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).