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

C37H40N4O7 — CID 3247160

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H40N4O7/c1-22-18-38-29(21-42)28(33(22)43)20-40-30-15-25-19-41(34(44)24-9-7-6-8-10-24)37(36(46)48-5,17-23-11-13-26(47-4)14-12-23)32(25)27(30)16-31(40)35(45)39(2)3/h6-14,16,18,25,32,42H,15,17,19-21H2,1-5H3,(H,38,43)/t25-,32+,37+/m0/s1
InChIKeyIYBNJJWTXKUZFU-PTEUEGMISA-N
MW652.75 g/mol
LogP3.30
Rot. Bonds9

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

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247160) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247160
Molecular FormulaC37H40N4O7
Molecular Weight652.75 g/mol
Exact Mass652.29
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H40N4O7/c1-22-18-38-29(21-42)28(33(22)43)20-40-30-15-25-19-41(34(44)24-9-7-6-8-10-24)37(36(46)48-5,17-23-11-13-26(47-4)14-12-23)32(25)27(30)16-31(40)35(45)39(2)3/h6-14,16,18,25,32,42H,15,17,19-21H2,1-5H3,(H,38,43)/t25-,32+,37+/m0/s1
InChIKeyIYBNJJWTXKUZFU-PTEUEGMISA-N
XLogP3.30
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.75
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247160) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-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)N(C)C)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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is IYBNJJWTXKUZFU-PTEUEGMISA-N. The full InChI is InChI=1S/C37H40N4O7/c1-22-18-38-29(21-42)28(33(22)43)20-40-30-15-25-19-41(34(44)24-9-7-6-8-10-24)37(36(46)48-5,17-23-11-13-26(47-4)14-12-23)32(25)27(30)16-31(40)35(45)39(2)3/h6-14,16,18,25,32,42H,15,17,19-21H2,1-5H3,(H,38,43)/t25-,32+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 3.30, 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-10-(dimethylcarbamoyl)-9-[[2-(hydroxymethyl)-5-methyl-4-oxo-1H-pyridin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).