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

C36H36N4O4 — CID 3247074

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36N4O4/c1-44-35(43)36(22-25-12-4-2-5-13-25)32-27(23-40(36)33(41)26-14-6-3-7-15-26)20-30-29(32)21-31(34(42)38-18-10-11-19-38)39(30)24-28-16-8-9-17-37-28/h2-9,12-17,21,27,32H,10-11,18-20,22-24H2,1H3/t27-,32+,36+/m0/s1
InChIKeyQVGAGMJUDHOGFI-RZLLJLAESA-N
MW588.71 g/mol
LogP4.73
Rot. Bonds7

About 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

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 (PubChem CID 3247074) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID3247074
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36N4O4/c1-44-35(43)36(22-25-12-4-2-5-13-25)32-27(23-40(36)33(41)26-14-6-3-7-15-26)20-30-29(32)21-31(34(42)38-18-10-11-19-38)39(30)24-28-16-8-9-17-37-28/h2-9,12-17,21,27,32H,10-11,18-20,22-24H2,1H3/t27-,32+,36+/m0/s1
InChIKeyQVGAGMJUDHOGFI-RZLLJLAESA-N
XLogP4.73
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-(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-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
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-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-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247084
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
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
[(3S)-3-(methylamino)piperidin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124575554
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is QVGAGMJUDHOGFI-RZLLJLAESA-N. The full InChI is InChI=1S/C36H36N4O4/c1-44-35(43)36(22-25-12-4-2-5-13-25)32-27(23-40(36)33(41)26-14-6-3-7-15-26)20-30-29(32)21-31(34(42)38-18-10-11-19-38)39(30)24-28-16-8-9-17-37-28/h2-9,12-17,21,27,32H,10-11,18-20,22-24H2,1H3/t27-,32+,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.71 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3247074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).