[(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate

C36H43N3O4 — CID 102122073

About [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate

[(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate (PubChem CID 102122073) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate
• PubChem CID: 102122073
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate
• SMILES: CCCCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@H]1[C@@H](c2cccc3ccccc23)[C@]2(C)CC[C@@H]1C2(C)C)c1ccc(OC)cc1
• InChI: InChI=1S/C36H43N3O4/c1-6-7-8-11-23-39(25-17-19-26(42-5)20-18-25)33(40)31(38-37)34(41)43-32-29-21-22-36(4,35(29,2)3)30(32)28-16-12-14-24-13-9-10-15-27(24)28/h9-10,12-20,29-30,32H,6-8,11,21-23H2,1-5H3/t29-,30+,32+,36-/m0/s1
• InChIKey: JSHKVTFVGCEJIY-SJZBRESZSA-N
• XLogP: 7.58
• TPSA: 92.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate?

The IUPAC name of [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate (CID 102122073) is [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate.

What is the SMILES notation for [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate?

The canonical SMILES for [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate is CCCCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@H]1[C@@H](c2cccc3ccccc23)[C@]2(C)CC[C@@H]1C2(C)C)c1ccc(OC)cc1.

What is the InChIKey of [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate?

The InChIKey is JSHKVTFVGCEJIY-SJZBRESZSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-6-7-8-11-23-39(25-17-19-26(42-5)20-18-25)33(40)31(38-37)34(41)43-32-29-21-22-36(4,35(29,2)3)30(32)28-16-12-14-24-13-9-10-15-27(24)28/h9-10,12-20,29-30,32H,6-8,11,21-23H2,1-5H3/t29-,30+,32+,36-/m0/s1.

What are the key properties of [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate?

[(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate has a molecular weight of 581.76 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(N-hexyl-4-methoxyanilino)-3-oxopropanoate is sourced from PubChem (CID 102122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).