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

C39H41N3O7S — CID 3247200

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H41N3O7S/c1-48-30-15-11-26(12-16-30)23-39(38(45)49-2)35-29(25-42(39)36(43)28-9-5-4-6-10-28)21-33-32(35)22-34(37(44)40-19-7-8-20-40)41(33)24-27-13-17-31(18-14-27)50(3,46)47/h4-6,9-18,22,29,35H,7-8,19-21,23-25H2,1-3H3/t29-,35+,39+/m0/s1
InChIKeyDGRRPXKQMLQOQN-UYCCPRBBSA-N
MW695.84 g/mol
LogP4.75
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 3247200) has the molecular formula C39H41N3O7S and a molecular weight of 695.84 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247200
Molecular FormulaC39H41N3O7S
Molecular Weight695.84 g/mol
Exact Mass695.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H41N3O7S/c1-48-30-15-11-26(12-16-30)23-39(38(45)49-2)35-29(25-42(39)36(43)28-9-5-4-6-10-28)21-33-32(35)22-34(37(44)40-19-7-8-20-40)41(33)24-27-13-17-31(18-14-27)50(3,46)47/h4-6,9-18,22,29,35H,7-8,19-21,23-25H2,1-3H3/t29-,35+,39+/m0/s1
InChIKeyDGRRPXKQMLQOQN-UYCCPRBBSA-N
XLogP4.75
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.84
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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

CID 3247079
CID 3247079
CID 3247094
CID 3247094
CID 3247159
CID 3247159
CID 3247162
CID 3247162
CID 3247169
CID 3247169
CID 3247210
CID 3247210
CID 3247261
CID 3247261
CID 3247076
CID 3247076
CID 3247093
CID 3247093
CID 3247100
CID 3247100
CID 3247102
CID 3247102
CID 3247106
CID 3247106

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247200) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)[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-[(4-methoxyphenyl)methyl]-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 DGRRPXKQMLQOQN-UYCCPRBBSA-N. The full InChI is InChI=1S/C39H41N3O7S/c1-48-30-15-11-26(12-16-30)23-39(38(45)49-2)35-29(25-42(39)36(43)28-9-5-4-6-10-28)21-33-32(35)22-34(37(44)40-19-7-8-20-40)41(33)24-27-13-17-31(18-14-27)50(3,46)47/h4-6,9-18,22,29,35H,7-8,19-21,23-25H2,1-3H3/t29-,35+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 695.84 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-[(4-methoxyphenyl)methyl]-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 3247200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).