6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid

C97H109N17O12 — CID 158205551

About 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid

6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid (PubChem CID 158205551) has the molecular formula C97H109N17O12 and a molecular weight of 1705.05 g/mol. Its IUPAC name is 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid
• PubChem CID: 158205551
• Molecular Formula: C97H109N17O12
• Molecular Weight: 1705.05 g/mol
• Exact Mass: 1703.84
• IUPAC Name: 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid
• SMILES: CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3ccccn3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3cccnc3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3ccncc3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@H](N=[N+]=[N-])[C@H]3C2)cc1
• InChI: InChI=1S/3C25H28N4O3.C22H25N5O3/c1-2-19-13-22(25(31)32)24(30)28-23(19)20-3-5-21(6-4-20)29-12-9-18(16-29)15-27-14-17-7-10-26-11-8-17;1-2-19-12-22(25(31)32)24(30)28-23(19)20-5-7-21(8-6-20)29-11-9-18(16-29)15-27-14-17-4-3-10-26-13-17;1-2-18-13-22(25(31)32)24(30)28-23(18)19-6-8-21(9-7-19)29-12-10-17(16-29)14-26-15-20-5-3-4-11-27-20;1-2-13-10-17(22(29)30)21(28)24-20(13)14-6-8-16(9-7-14)27-11-15-4-3-5-19(25-26-23)18(15)12-27/h3-8,10-11,13,18,27H,2,9,12,14-16H2,1H3,(H,28,30)(H,31,32);3-8,10,12-13,18,27H,2,9,11,14-16H2,1H3,(H,28,30)(H,31,32);3-9,11,13,17,26H,2,10,12,14-16H2,1H3,(H,28,30)(H,31,32);6-10,15,18-19H,2-5,11-12H2,1H3,(H,24,28)(H,29,30)/t;;;15-,18+,19+/m...1/s1
• InChIKey: GBLMUBUYNAJLEL-FACBHYABSA-N
• XLogP: 14.16
• TPSA: 417.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.05
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid (CID 158205551) is 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3ccccn3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3cccnc3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3ccncc3)C2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@H](N=[N+]=[N-])[C@H]3C2)cc1.

What is the InChIKey of 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid?

The InChIKey is GBLMUBUYNAJLEL-FACBHYABSA-N. The full InChI is InChI=1S/3C25H28N4O3.C22H25N5O3/c1-2-19-13-22(25(31)32)24(30)28-23(19)20-3-5-21(6-4-20)29-12-9-18(16-29)15-27-14-17-7-10-26-11-8-17;1-2-19-12-22(25(31)32)24(30)28-23(19)20-5-7-21(8-6-20)29-11-9-18(16-29)15-27-14-17-4-3-10-26-13-17;1-2-18-13-22(25(31)32)24(30)28-23(18)19-6-8-21(9-7-19)29-12-10-17(16-29)14-26-15-20-5-3-4-11-27-20;1-2-13-10-17(22(29)30)21(28)24-20(13)14-6-8-16(9-7-14)27-11-15-4-3-5-19(25-26-23)18(15)12-27/h3-8,10-11,13,18,27H,2,9,12,14-16H2,1H3,(H,28,30)(H,31,32);3-8,10,12-13,18,27H,2,9,11,14-16H2,1H3,(H,28,30)(H,31,32);3-9,11,13,17,26H,2,10,12,14-16H2,1H3,(H,28,30)(H,31,32);6-10,15,18-19H,2-5,11-12H2,1H3,(H,24,28)(H,29,30)/t;;;15-,18+,19+/m...1/s1.

What are the key properties of 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid?

6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid has a molecular weight of 1705.05 g/mol, XLogP of 14.16, 29 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,4S,7aS)-4-azido-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-[3-[(pyridin-4-ylmethylamino)methyl]pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 158205551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).