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

C38H39N3O6S — CID 3247199

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O6S/c1-47-37(44)38(23-26-11-5-3-6-12-26)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-15-17-30(18-16-27)48(2,45)46/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1
InChIKeyKIBNLLBINMVODV-DCYDCGNJSA-N
MW665.81 g/mol
LogP4.74
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)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-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247199) has the molecular formula C38H39N3O6S and a molecular weight of 665.81 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247199
Molecular FormulaC38H39N3O6S
Molecular Weight665.81 g/mol
Exact Mass665.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O6S/c1-47-37(44)38(23-26-11-5-3-6-12-26)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-15-17-30(18-16-27)48(2,45)46/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1
InChIKeyKIBNLLBINMVODV-DCYDCGNJSA-N
XLogP4.74
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-(naphthalen-1-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247082
methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-(pyridin-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247074
methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-(3-methylbutyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 11296021
methyl (2R,3R,6R)-4-benzoyl-9-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247098
methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-(2-methoxy-2-oxoethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247248
methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-9-(2-morpholin-4-ylethyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247102
methyl (2R,3R,6R)-4-benzoyl-9-[2-(2-hydroxyethylsulfanyl)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 3247198
methyl (2R,3R,6R)-4-benzoyl-9-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 15965404
methyl (3R,3aR,4S,6aR)-2-benzoyl-3-benzyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247154
N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
CID 42808775
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)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-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247199) is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)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-3-benzyl-9-[(4-methylsulfonylphenyl)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-3-benzyl-9-[(4-methylsulfonylphenyl)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(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is KIBNLLBINMVODV-DCYDCGNJSA-N. The full InChI is InChI=1S/C38H39N3O6S/c1-47-37(44)38(23-26-11-5-3-6-12-26)34-29(25-41(38)35(42)28-13-7-4-8-14-28)21-32-31(34)22-33(36(43)39-19-9-10-20-39)40(32)24-27-15-17-30(18-16-27)48(2,45)46/h3-8,11-18,22,29,34H,9-10,19-21,23-25H2,1-2H3/t29-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-methylsulfonylphenyl)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-3-benzyl-9-[(4-methylsulfonylphenyl)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 665.81 g/mol, XLogP of 4.74, 8 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-benzyl-9-[(4-methylsulfonylphenyl)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 3247199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).