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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C46H55N7O6 — CID 118951199

IUPAC6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN)n2C.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1C[C@H]3CCC[C@@H](N(C)C)[C@H]3C1)n2C
InChIInChI=1S/C28H36N4O3.C18H19N3O3/c1-5-17-13-22(28(34)35)27(33)29-26(17)18-9-10-24-20(11-18)12-21(31(24)4)15-32-14-19-7-6-8-25(30(2)3)23(19)16-32;1-3-10-8-14(18(23)24)17(22)20-16(10)11-4-5-15-12(6-11)7-13(9-19)21(15)2/h9-13,19,23,25H,5-8,14-16H2,1-4H3,(H,29,33)(H,34,35);4-8H,3,9,19H2,1-2H3,(H,20,22)(H,23,24)/t19-,23+,25-;/m1./s1
InChIKeyOIJXDBMCJDPGDY-RDEMJKBKSA-N
MW801.99 g/mol
LogP6.21
Rot. Bonds10

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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118951199) has the molecular formula C46H55N7O6 and a molecular weight of 801.99 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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID118951199
Molecular FormulaC46H55N7O6
Molecular Weight801.99 g/mol
Exact Mass801.42
IUPAC Name6-[2-[[(3aR,4R,7aS)-4-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN)n2C.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1C[C@H]3CCC[C@@H](N(C)C)[C@H]3C1)n2C
InChIInChI=1S/C28H36N4O3.C18H19N3O3/c1-5-17-13-22(28(34)35)27(33)29-26(17)18-9-10-24-20(11-18)12-21(31(24)4)15-32-14-19-7-6-8-25(30(2)3)23(19)16-32;1-3-10-8-14(18(23)24)17(22)20-16(10)11-4-5-15-12(6-11)7-13(9-19)21(15)2/h9-13,19,23,25H,5-8,14-16H2,1-4H3,(H,29,33)(H,34,35);4-8H,3,9,19H2,1-2H3,(H,20,22)(H,23,24)/t19-,23+,25-;/m1./s1
InChIKeyOIJXDBMCJDPGDY-RDEMJKBKSA-N
XLogP6.21
TPSA182.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-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-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 118951199) 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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN)n2C.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1C[C@H]3CCC[C@@H](N(C)C)[C@H]3C1)n2C.
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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is OIJXDBMCJDPGDY-RDEMJKBKSA-N. The full InChI is InChI=1S/C28H36N4O3.C18H19N3O3/c1-5-17-13-22(28(34)35)27(33)29-26(17)18-9-10-24-20(11-18)12-21(31(24)4)15-32-14-19-7-6-8-25(30(2)3)23(19)16-32;1-3-10-8-14(18(23)24)17(22)20-16(10)11-4-5-15-12(6-11)7-13(9-19)21(15)2/h9-13,19,23,25H,5-8,14-16H2,1-4H3,(H,29,33)(H,34,35);4-8H,3,9,19H2,1-2H3,(H,20,22)(H,23,24)/t19-,23+,25-;/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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 801.99 g/mol, XLogP of 6.21, 10 rotatable bonds, 5 hydrogen bond donors, and 9 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-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-(aminomethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118951199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).