6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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

C67H78N8O8 — CID 118951081

IUPAC6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](NC)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C40H44N4O4.C27H34N4O4/c1-3-32-37(41-39(46)36(38(32)45)40(47)48)28-17-18-34-30(19-28)20-31(42(34)2)24-43-23-29-15-10-16-35(33(29)25-43)44(21-26-11-6-4-7-12-26)22-27-13-8-5-9-14-27;1-4-19-24(29-26(33)23(25(19)32)27(34)35)15-8-9-22-17(10-15)11-18(30(22)3)13-31-12-16-6-5-7-21(28-2)20(16)14-31/h4-9,11-14,17-20,29,33,35H,3,10,15-16,21-25H2,1-2H3,(H,47,48)(H2,41,45,46);8-11,16,20-21,28H,4-7,12-14H2,1-3H3,(H,34,35)(H2,29,32,33)/t29-,33+,35-;16-,20+,21-/m11/s1
InChIKeyXNSAYWXQCGLAQT-RYZQQWGGSA-N
MW1123.41 g/mol
LogP10.12
Rot. Bonds16

About 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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

6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 (PubChem CID 118951081) has the molecular formula C67H78N8O8 and a molecular weight of 1123.41 g/mol. Its IUPAC name is 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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.

Molecular Properties

Compound Name6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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
PubChem CID118951081
Molecular FormulaC67H78N8O8
Molecular Weight1123.41 g/mol
Exact Mass1122.59
IUPAC Name6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](NC)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C40H44N4O4.C27H34N4O4/c1-3-32-37(41-39(46)36(38(32)45)40(47)48)28-17-18-34-30(19-28)20-31(42(34)2)24-43-23-29-15-10-16-35(33(29)25-43)44(21-26-11-6-4-7-12-26)22-27-13-8-5-9-14-27;1-4-19-24(29-26(33)23(25(19)32)27(34)35)15-8-9-22-17(10-15)11-18(30(22)3)13-31-12-16-6-5-7-21(28-2)20(16)14-31/h4-9,11-14,17-20,29,33,35H,3,10,15-16,21-25H2,1-2H3,(H,47,48)(H2,41,45,46);8-11,16,20-21,28H,4-7,12-14H2,1-3H3,(H,34,35)(H2,29,32,33)/t29-,33+,35-;16-,20+,21-/m11/s1
InChIKeyXNSAYWXQCGLAQT-RYZQQWGGSA-N
XLogP10.12
TPSA212.39 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.41
LogP ≤ 510.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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?
The IUPAC name of 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 (CID 118951081) is 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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.
What is the SMILES notation for 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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?
The canonical SMILES for 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 is CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](NC)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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?
The InChIKey is XNSAYWXQCGLAQT-RYZQQWGGSA-N. The full InChI is InChI=1S/C40H44N4O4.C27H34N4O4/c1-3-32-37(41-39(46)36(38(32)45)40(47)48)28-17-18-34-30(19-28)20-31(42(34)2)24-43-23-29-15-10-16-35(33(29)25-43)44(21-26-11-6-4-7-12-26)22-27-13-8-5-9-14-27;1-4-19-24(29-26(33)23(25(19)32)27(34)35)15-8-9-22-17(10-15)11-18(30(22)3)13-31-12-16-6-5-7-21(28-2)20(16)14-31/h4-9,11-14,17-20,29,33,35H,3,10,15-16,21-25H2,1-2H3,(H,47,48)(H2,41,45,46);8-11,16,20-21,28H,4-7,12-14H2,1-3H3,(H,34,35)(H2,29,32,33)/t29-,33+,35-;16-,20+,21-/m11/s1.
What are the key properties of 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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?
6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 has a molecular weight of 1123.41 g/mol, XLogP of 10.12, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-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;6-[2-[[(3aR,4R,7aS)-4-(methylamino)-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 is sourced from PubChem (CID 118951081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).