6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid

C29H31N5O7 — CID 132544557

About 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid

6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 132544557) has the molecular formula C29H31N5O7 and a molecular weight of 561.60 g/mol. Its IUPAC name is 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 132544557
• Molecular Formula: C29H31N5O7
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.22
• IUPAC Name: 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid
• SMILES: COC(=O)C12CN(Cc3cccc(C(=O)O)n3)CC(C(=O)OC)(C(c3ccccn3)N(C)C1c1ccccn1)C2O
• InChI: InChI=1S/C29H31N5O7/c1-33-22(19-10-4-6-13-30-19)28(26(38)40-2)16-34(15-18-9-8-12-21(32-18)24(35)36)17-29(25(28)37,27(39)41-3)23(33)20-11-5-7-14-31-20/h4-14,22-23,25,37H,15-17H2,1-3H3,(H,35,36)
• InChIKey: MPQKQPCMUVSBAG-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 155.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid (CID 132544557) is 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid is COC(=O)C12CN(Cc3cccc(C(=O)O)n3)CC(C(=O)OC)(C(c3ccccn3)N(C)C1c1ccccn1)C2O.

What is the InChIKey of 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is MPQKQPCMUVSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O7/c1-33-22(19-10-4-6-13-30-19)28(26(38)40-2)16-34(15-18-9-8-12-21(32-18)24(35)36)17-29(25(28)37,27(39)41-3)23(33)20-11-5-7-14-31-20/h4-14,22-23,25,37H,15-17H2,1-3H3,(H,35,36).

What are the key properties of 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid?

6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 561.60 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 132544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).