6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

C28H38Cl2N4O4 — CID 118951633

About 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 118951633) has the molecular formula C28H38Cl2N4O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• PubChem CID: 118951633
• Molecular Formula: C28H38Cl2N4O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 564.23
• IUPAC Name: 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(C)C)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl.Cl
• InChI: InChI=1S/C28H36N4O4.2ClH/c1-5-20-25(29-27(34)24(26(20)33)28(35)36)16-9-10-22-18(11-16)12-19(31(22)4)14-32-13-17-7-6-8-23(30(2)3)21(17)15-32;;/h9-12,17,21,23H,5-8,13-15H2,1-4H3,(H,35,36)(H2,29,33,34);2*1H/t17-,21+,23-;;/m1../s1
• InChIKey: HBLXQJDZQLGTQS-YPRRWFBMSA-N
• XLogP: 4.51
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (CID 118951633) is 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(C)C)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl.Cl.

What is the InChIKey of 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The InChIKey is HBLXQJDZQLGTQS-YPRRWFBMSA-N. The full InChI is InChI=1S/C28H36N4O4.2ClH/c1-5-20-25(29-27(34)24(26(20)33)28(35)36)16-9-10-22-18(11-16)12-19(31(22)4)14-32-13-17-7-6-8-23(30(2)3)21(17)15-32;;/h9-12,17,21,23H,5-8,13-15H2,1-4H3,(H,35,36)(H2,29,33,34);2*1H/t17-,21+,23-;;/m1../s1.

What are the key properties of 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 565.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 118951633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).