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

C35H41N3O6S — CID 3247198

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H41N3O6S/c1-43-27-12-10-24(11-13-27)22-35(34(42)44-2)31-26(23-38(35)32(40)25-8-4-3-5-9-25)20-29-28(31)21-30(33(41)36-14-6-7-15-36)37(29)16-18-45-19-17-39/h3-5,8-13,21,26,31,39H,6-7,14-20,22-23H2,1-2H3/t26-,31+,35+/m0/s1
InChIKeyIUIVVSQUZWZUMA-XRCYRVQWSA-N
MW631.80 g/mol
LogP4.02
Rot. Bonds11

About 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

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 (PubChem CID 3247198) has the molecular formula C35H41N3O6S and a molecular weight of 631.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID3247198
Molecular FormulaC35H41N3O6S
Molecular Weight631.80 g/mol
Exact Mass631.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H41N3O6S/c1-43-27-12-10-24(11-13-27)22-35(34(42)44-2)31-26(23-38(35)32(40)25-8-4-3-5-9-25)20-29-28(31)21-30(33(41)36-14-6-7-15-36)37(29)16-18-45-19-17-39/h3-5,8-13,21,26,31,39H,6-7,14-20,22-23H2,1-2H3/t26-,31+,35+/m0/s1
InChIKeyIUIVVSQUZWZUMA-XRCYRVQWSA-N
XLogP4.02
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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-(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-[(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-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-[(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-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IUIVVSQUZWZUMA-XRCYRVQWSA-N. The full InChI is InChI=1S/C35H41N3O6S/c1-43-27-12-10-24(11-13-27)22-35(34(42)44-2)31-26(23-38(35)32(40)25-8-4-3-5-9-25)20-29-28(31)21-30(33(41)36-14-6-7-15-36)37(29)16-18-45-19-17-39/h3-5,8-13,21,26,31,39H,6-7,14-20,22-23H2,1-2H3/t26-,31+,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.80 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3247198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).