methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C36H37N3O6 — CID 3247107

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H37N3O6/c1-37(2)34(42)29-19-27-28(38(29)21-24-15-16-30(40)31(17-24)44-3)18-26-22-39(33(41)25-13-9-6-10-14-25)36(32(26)27,35(43)45-4)20-23-11-7-5-8-12-23/h5-17,19,26,32,40H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyWNJMDHMMLDFHKS-IQGXZWDMSA-N
MW607.71 g/mol
LogP4.52
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247107) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)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-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247107
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H37N3O6/c1-37(2)34(42)29-19-27-28(38(29)21-24-15-16-30(40)31(17-24)44-3)18-26-22-39(33(41)25-13-9-6-10-14-25)36(32(26)27,35(43)45-4)20-23-11-7-5-8-12-23/h5-17,19,26,32,40H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyWNJMDHMMLDFHKS-IQGXZWDMSA-N
XLogP4.52
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)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-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247107) is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)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-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)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-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is WNJMDHMMLDFHKS-IQGXZWDMSA-N. The full InChI is InChI=1S/C36H37N3O6/c1-37(2)34(42)29-19-27-28(38(29)21-24-15-16-30(40)31(17-24)44-3)18-26-22-39(33(41)25-13-9-6-10-14-25)36(32(26)27,35(43)45-4)20-23-11-7-5-8-12-23/h5-17,19,26,32,40H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 607.71 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-benzyl-10-(dimethylcarbamoyl)-9-[(4-hydroxy-3-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).