3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid

C25H28N4O2 — CID 129280143

About 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280143) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280143
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: Cc1ccc(N(C)c2ccc3c(c2)CCCN[C@H]3CNc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C25H28N4O2/c1-17-5-7-19(8-6-17)29(2)20-9-10-21-18(14-20)4-3-12-27-24(21)16-28-23-15-26-13-11-22(23)25(30)31/h5-11,13-15,24,27-28H,3-4,12,16H2,1-2H3,(H,30,31)/t24-/m0/s1
• InChIKey: ICQPNSJHVCGUKD-DEOSSOPVSA-N
• XLogP: 4.55
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280143) is 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1ccc(N(C)c2ccc3c(c2)CCCN[C@H]3CNc2cnccc2C(=O)O)cc1.

What is the InChIKey of 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is ICQPNSJHVCGUKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-5-7-19(8-6-17)29(2)20-9-10-21-18(14-20)4-3-12-27-24(21)16-28-23-15-26-13-11-22(23)25(30)31/h5-11,13-15,24,27-28H,3-4,12,16H2,1-2H3,(H,30,31)/t24-/m0/s1.

What are the key properties of 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 416.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).