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

C41H39N3O4 — CID 3247082

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H39N3O4/c1-48-40(47)41(25-28-13-4-2-5-14-28)37-32(27-44(41)38(45)30-16-6-3-7-17-30)23-35-34(37)24-36(39(46)42-21-10-11-22-42)43(35)26-31-19-12-18-29-15-8-9-20-33(29)31/h2-9,12-20,24,32,37H,10-11,21-23,25-27H2,1H3/t32-,37+,41+/m0/s1
InChIKeyLDQANAPODMVQGB-VSQVDDDNSA-N
MW637.78 g/mol
LogP6.49
Rot. Bonds7

About 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

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 (PubChem CID 3247082) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID3247082
Molecular FormulaC41H39N3O4
Molecular Weight637.78 g/mol
Exact Mass637.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H39N3O4/c1-48-40(47)41(25-28-13-4-2-5-14-28)37-32(27-44(41)38(45)30-16-6-3-7-17-30)23-35-34(37)24-36(39(46)42-21-10-11-22-42)43(35)26-31-19-12-18-29-15-8-9-20-33(29)31/h2-9,12-20,24,32,37H,10-11,21-23,25-27H2,1H3/t32-,37+,41+/m0/s1
InChIKeyLDQANAPODMVQGB-VSQVDDDNSA-N
XLogP6.49
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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-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-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
[2-naphthalen-1-yl-1-(naphthalen-1-ylmethyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598924
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LDQANAPODMVQGB-VSQVDDDNSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-48-40(47)41(25-28-13-4-2-5-14-28)37-32(27-44(41)38(45)30-16-6-3-7-17-30)23-35-34(37)24-36(39(46)42-21-10-11-22-42)43(35)26-31-19-12-18-29-15-8-9-20-33(29)31/h2-9,12-20,24,32,37H,10-11,21-23,25-27H2,1H3/t32-,37+,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 637.78 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).