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

C35H41N3O4 — CID 11296021

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCC(C)C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H41N3O4/c1-24(2)16-19-37-29-20-27-23-38(32(39)26-14-8-5-9-15-26)35(34(41)42-3,22-25-12-6-4-7-13-25)31(27)28(29)21-30(37)33(40)36-17-10-11-18-36/h4-9,12-15,21,24,27,31H,10-11,16-20,22-23H2,1-3H3/t27-,31+,35+/m0/s1
InChIKeyCAYJZKVTCQBNNM-NNRCMAHHSA-N
MW567.73 g/mol
LogP5.34
Rot. Bonds8

About 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

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 (PubChem CID 11296021) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11296021
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCC(C)C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H41N3O4/c1-24(2)16-19-37-29-20-27-23-38(32(39)26-14-8-5-9-15-26)35(34(41)42-3,22-25-12-6-4-7-13-25)31(27)28(29)21-30(37)33(40)36-17-10-11-18-36/h4-9,12-15,21,24,27,31H,10-11,16-20,22-23H2,1-3H3/t27-,31+,35+/m0/s1
InChIKeyCAYJZKVTCQBNNM-NNRCMAHHSA-N
XLogP5.34
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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-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-[(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-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-tert-butyl-N-[1-(3-methylbutyl)-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 83280162
[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-(3-methylbutyl)-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-(3-methylbutyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 11296021) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCC(C)C)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CAYJZKVTCQBNNM-NNRCMAHHSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-24(2)16-19-37-29-20-27-23-38(32(39)26-14-8-5-9-15-26)35(34(41)42-3,22-25-12-6-4-7-13-25)31(27)28(29)21-30(37)33(40)36-17-10-11-18-36/h4-9,12-15,21,24,27,31H,10-11,16-20,22-23H2,1-3H3/t27-,31+,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 567.73 g/mol, XLogP of 5.34, 8 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-(3-methylbutyl)-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 11296021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).