methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C39H42N4O7 — CID 3247225

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H42N4O7/c1-24-20-40-31(23-44)30(35(24)45)22-42-32-17-27-21-43(36(46)26-9-5-4-6-10-26)39(38(48)50-3,19-25-11-13-28(49-2)14-12-25)34(27)29(32)18-33(42)37(47)41-15-7-8-16-41/h4-6,9-14,18,20,27,34,44H,7-8,15-17,19,21-23H2,1-3H3,(H,40,45)/t27-,34+,39+/m0/s1
InChIKeyPHWJISJQSJVHKD-BYAHSPKBSA-N
MW678.79 g/mol
LogP3.84
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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 3247225) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247225
Molecular FormulaC39H42N4O7
Molecular Weight678.79 g/mol
Exact Mass678.31
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H42N4O7/c1-24-20-40-31(23-44)30(35(24)45)22-42-32-17-27-21-43(36(46)26-9-5-4-6-10-26)39(38(48)50-3,19-25-11-13-28(49-2)14-12-25)34(27)29(32)18-33(42)37(47)41-15-7-8-16-41/h4-6,9-14,18,20,27,34,44H,7-8,15-17,19,21-23H2,1-3H3,(H,40,45)/t27-,34+,39+/m0/s1
InChIKeyPHWJISJQSJVHKD-BYAHSPKBSA-N
XLogP3.84
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.79
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]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 3247225) is methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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 PHWJISJQSJVHKD-BYAHSPKBSA-N. The full InChI is InChI=1S/C39H42N4O7/c1-24-20-40-31(23-44)30(35(24)45)22-42-32-17-27-21-43(36(46)26-9-5-4-6-10-26)39(38(48)50-3,19-25-11-13-28(49-2)14-12-25)34(27)29(32)18-33(42)37(47)41-15-7-8-16-41/h4-6,9-14,18,20,27,34,44H,7-8,15-17,19,21-23H2,1-3H3,(H,40,45)/t27-,34+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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 678.79 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 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-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-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 3247225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).