methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C32H31NO4 — CID 10529197

About methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 10529197) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• PubChem CID: 10529197
• Molecular Formula: C32H31NO4
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.23
• IUPAC Name: methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• SMILES: C=C(C(=O)N1C[C@@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@]2(C(=O)OC)C1)c1ccccc1OC
• InChI: InChI=1S/C32H31NO4/c1-21(23-13-8-10-16-27(23)36-2)29(34)33-19-28-31(22-11-5-4-6-12-22)18-17-26(24-14-7-9-15-25(24)31)32(28,20-33)30(35)37-3/h4-16,26,28H,1,17-20H2,2-3H3/t26-,28-,31-,32-/m1/s1
• InChIKey: UPOILHQLOGLMSQ-FUAPVUPJSA-N
• XLogP: 5.20
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The IUPAC name of methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 10529197) is methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

What is the SMILES notation for methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The canonical SMILES for methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is C=C(C(=O)N1C[C@@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@]2(C(=O)OC)C1)c1ccccc1OC.

What is the InChIKey of methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The InChIKey is UPOILHQLOGLMSQ-FUAPVUPJSA-N. The full InChI is InChI=1S/C32H31NO4/c1-21(23-13-8-10-16-27(23)36-2)29(34)33-19-28-31(22-11-5-4-6-12-22)18-17-26(24-14-7-9-15-25(24)31)32(28,20-33)30(35)37-3/h4-16,26,28H,1,17-20H2,2-3H3/t26-,28-,31-,32-/m1/s1.

What are the key properties of methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 10529197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).