(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

C22H30N4O2 — CID 126807140

About (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone (PubChem CID 126807140) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
• PubChem CID: 126807140
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.24
• IUPAC Name: (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
• SMILES: COc1cccc2c1CCN(C(=O)C1CCN(Cc3nccn3C)CC1)CC2
• InChI: InChI=1S/C22H30N4O2/c1-24-15-10-23-21(24)16-25-11-6-18(7-12-25)22(27)26-13-8-17-4-3-5-20(28-2)19(17)9-14-26/h3-5,10,15,18H,6-9,11-14,16H2,1-2H3
• InChIKey: DWPPLWKOJLSQTQ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?

The IUPAC name of (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone (CID 126807140) is (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.

What is the SMILES notation for (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?

The canonical SMILES for (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is COc1cccc2c1CCN(C(=O)C1CCN(Cc3nccn3C)CC1)CC2.

What is the InChIKey of (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?

The InChIKey is DWPPLWKOJLSQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-15-10-23-21(24)16-25-11-6-18(7-12-25)22(27)26-13-8-17-4-3-5-20(28-2)19(17)9-14-26/h3-5,10,15,18H,6-9,11-14,16H2,1-2H3.

What are the key properties of (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?

(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 126807140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).