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

C39H38F3N3O6 — CID 3247079

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H38F3N3O6/c1-49-29-14-10-25(11-15-29)22-38(37(48)50-2)34-28(24-45(38)35(46)27-8-4-3-5-9-27)20-32-31(34)21-33(36(47)43-18-6-7-19-43)44(32)23-26-12-16-30(17-13-26)51-39(40,41)42/h3-5,8-17,21,28,34H,6-7,18-20,22-24H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyNINDKGCNMZKYLS-TZHCILSOSA-N
MW701.74 g/mol
LogP6.25
Rot. Bonds9

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

methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247079) has the molecular formula C39H38F3N3O6 and a molecular weight of 701.74 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247079
Molecular FormulaC39H38F3N3O6
Molecular Weight701.74 g/mol
Exact Mass701.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H38F3N3O6/c1-49-29-14-10-25(11-15-29)22-38(37(48)50-2)34-28(24-45(38)35(46)27-8-4-3-5-9-27)20-32-31(34)21-33(36(47)43-18-6-7-19-43)44(32)23-26-12-16-30(17-13-26)51-39(40,41)42/h3-5,8-17,21,28,34H,6-7,18-20,22-24H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyNINDKGCNMZKYLS-TZHCILSOSA-N
XLogP6.25
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-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-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247079) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-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-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-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-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-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(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is NINDKGCNMZKYLS-TZHCILSOSA-N. The full InChI is InChI=1S/C39H38F3N3O6/c1-49-29-14-10-25(11-15-29)22-38(37(48)50-2)34-28(24-45(38)35(46)27-8-4-3-5-9-27)20-32-31(34)21-33(36(47)43-18-6-7-19-43)44(32)23-26-12-16-30(17-13-26)51-39(40,41)42/h3-5,8-17,21,28,34H,6-7,18-20,22-24H2,1-2H3/t28-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 701.74 g/mol, XLogP of 6.25, 9 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-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).