6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid

C22H26N2O4 — CID 69340071

About 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid

6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 69340071) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 69340071
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(Cc3ccc(C(=O)O)cn3)cc2CC1
• InChI: InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-10-8-16-5-4-15(12-17(16)9-11-24)13-19-7-6-18(14-23-19)20(25)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,26)
• InChIKey: QXDFPJYVNSUZSB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid (CID 69340071) is 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2ccc(Cc3ccc(C(=O)O)cn3)cc2CC1.

What is the InChIKey of 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is QXDFPJYVNSUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-10-8-16-5-4-15(12-17(16)9-11-24)13-19-7-6-18(14-23-19)20(25)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,26).

What are the key properties of 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid?

6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69340071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).