methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C40H42BrN3O6 — CID 3247100

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247100) has the molecular formula C40H42BrN3O6 and a molecular weight of 740.70 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
• PubChem CID: 3247100
• Molecular Formula: C40H42BrN3O6
• Molecular Weight: 740.70 g/mol
• Exact Mass: 739.23
• IUPAC Name: methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
• SMILES: COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
• InChI: InChI=1S/C40H42BrN3O6/c1-48-30-14-11-27(12-15-30)24-40(39(47)50-3)36-29(25-44(40)37(45)28-9-5-4-6-10-28)22-33-31(36)23-34(38(46)42-18-7-8-19-42)43(33)20-17-26-13-16-35(49-2)32(41)21-26/h4-6,9-16,21,23,29,36H,7-8,17-20,22,24-25H2,1-3H3/t29-,36+,40+/m0/s1
• InChIKey: YEDBTYHFKGIALF-ZNIBHDIESA-N
• XLogP: 6.31
• TPSA: 90.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247100) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1.

What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The InChIKey is YEDBTYHFKGIALF-ZNIBHDIESA-N. The full InChI is InChI=1S/C40H42BrN3O6/c1-48-30-14-11-27(12-15-30)24-40(39(47)50-3)36-29(25-44(40)37(45)28-9-5-4-6-10-28)22-33-31(36)23-34(38(46)42-18-7-8-19-42)43(33)20-17-26-13-16-35(49-2)32(41)21-26/h4-6,9-16,21,23,29,36H,7-8,17-20,22,24-25H2,1-3H3/t29-,36+,40+/m0/s1.

What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 740.70 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).