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

C38H39N3O6 — CID 3247186

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O6/c1-46-33-19-26(15-16-32(33)42)23-40-30-20-28-24-41(35(43)27-13-7-4-8-14-27)38(37(45)47-2,22-25-11-5-3-6-12-25)34(28)29(30)21-31(40)36(44)39-17-9-10-18-39/h3-8,11-16,19,21,28,34,42H,9-10,17-18,20,22-24H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyXILSJPAFFMSIJN-TZHCILSOSA-N
MW633.75 g/mol
LogP5.05
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247186) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247186
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H39N3O6/c1-46-33-19-26(15-16-32(33)42)23-40-30-20-28-24-41(35(43)27-13-7-4-8-14-27)38(37(45)47-2,22-25-11-5-3-6-12-25)34(28)29(30)21-31(40)36(44)39-17-9-10-18-39/h3-8,11-16,19,21,28,34,42H,9-10,17-18,20,22-24H2,1-2H3/t28-,34+,38+/m0/s1
InChIKeyXILSJPAFFMSIJN-TZHCILSOSA-N
XLogP5.05
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247186) is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-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(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is XILSJPAFFMSIJN-TZHCILSOSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-46-33-19-26(15-16-32(33)42)23-40-30-20-28-24-41(35(43)27-13-7-4-8-14-27)38(37(45)47-2,22-25-11-5-3-6-12-25)34(28)29(30)21-31(40)36(44)39-17-9-10-18-39/h3-8,11-16,19,21,28,34,42H,9-10,17-18,20,22-24H2,1-2H3/t28-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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-3-benzyl-9-[(4-hydroxy-3-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 633.75 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(4-hydroxy-3-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 3247186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).