methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate

C30H32N2O5 — CID 90231119

About methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate

methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate (PubChem CID 90231119) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate
• PubChem CID: 90231119
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate
• SMILES: COC(=O)c1cc2c([nH]c1=O)C[C@@]1(c3cc(OC)ccc3C)CC3CN(Cc4ccccc4)[C@H]3[C@]1(O)C2
• InChI: InChI=1S/C30H32N2O5/c1-18-9-10-22(36-2)12-24(18)29-13-21-17-32(16-19-7-5-4-6-8-19)26(21)30(29,35)14-20-11-23(28(34)37-3)27(33)31-25(20)15-29/h4-12,21,26,35H,13-17H2,1-3H3,(H,31,33)/t21?,26-,29-,30-/m1/s1
• InChIKey: ZWDDKHPPJANJAT-ZVCYEOEQSA-N
• XLogP: 3.15
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate?

The IUPAC name of methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate (CID 90231119) is methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate?

The canonical SMILES for methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate is COC(=O)c1cc2c([nH]c1=O)C[C@@]1(c3cc(OC)ccc3C)CC3CN(Cc4ccccc4)[C@H]3[C@]1(O)C2.

What is the InChIKey of methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate?

The InChIKey is ZWDDKHPPJANJAT-ZVCYEOEQSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-18-9-10-22(36-2)12-24(18)29-13-21-17-32(16-19-7-5-4-6-8-19)26(21)30(29,35)14-20-11-23(28(34)37-3)27(33)31-25(20)15-29/h4-12,21,26,35H,13-17H2,1-3H3,(H,31,33)/t21?,26-,29-,30-/m1/s1.

What are the key properties of methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate?

methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate is sourced from PubChem (CID 90231119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).