6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

C46H53Cl2N7O9 — CID 118951400

About 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 118951400) has the molecular formula C46H53Cl2N7O9 and a molecular weight of 918.88 g/mol. Its IUPAC name is 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• PubChem CID: 118951400
• Molecular Formula: C46H53Cl2N7O9
• Molecular Weight: 918.88 g/mol
• Exact Mass: 917.33
• IUPAC Name: 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN2CC(CO)C2)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN3CC(C(=O)N(C)C)C3)n4C)[nH]c(=O)c2C(=O)O)c1O.Cl.Cl
• InChI: InChI=1S/C46H51N7O9.2ClH/c1-7-32-38(25-9-11-34-27(13-25)15-30(50(34)5)21-52-17-24(18-52)23-54)47-42(56)36(40(32)55)46(61)62-41-33(8-2)39(48-43(57)37(41)45(59)60)26-10-12-35-28(14-26)16-31(51(35)6)22-53-19-29(20-53)44(58)49(3)4;;/h9-16,24,29,54H,7-8,17-23H2,1-6H3,(H,48,57)(H,59,60)(H2,47,55,56);2*1H
• InChIKey: WLKMJCANGHNZFB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 206.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.88
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (CID 118951400) is 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is CCc1c(-c2ccc3c(c2)cc(CN2CC(CO)C2)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN3CC(C(=O)N(C)C)C3)n4C)[nH]c(=O)c2C(=O)O)c1O.Cl.Cl.

What is the InChIKey of 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The InChIKey is WLKMJCANGHNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N7O9.2ClH/c1-7-32-38(25-9-11-34-27(13-25)15-30(50(34)5)21-52-17-24(18-52)23-54)47-42(56)36(40(32)55)46(61)62-41-33(8-2)39(48-43(57)37(41)45(59)60)26-10-12-35-28(14-26)16-31(51(35)6)22-53-19-29(20-53)44(58)49(3)4;;/h9-16,24,29,54H,7-8,17-23H2,1-6H3,(H,48,57)(H,59,60)(H2,47,55,56);2*1H.

What are the key properties of 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 918.88 g/mol, XLogP of 4.92, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-(dimethylcarbamoyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-[5-ethyl-4-hydroxy-6-[2-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 118951400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).