1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C33H39N3O4 — CID 145004447

About 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 145004447) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 145004447
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)CC2
• InChI: InChI=1S/C33H39N3O4/c1-22-5-3-6-29(30-7-4-8-31(34-30)36-16-12-25(13-17-36)33(37)38)32(22)40-19-26-10-9-24-11-15-35(27-20-39-21-27)18-14-28(24)23(26)2/h3-10,25,27H,11-21H2,1-2H3,(H,37,38)
• InChIKey: ZLABCGPFXZPLLY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 145004447) is 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cccc(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)CC2.

What is the InChIKey of 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is ZLABCGPFXZPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22-5-3-6-29(30-7-4-8-31(34-30)36-16-12-25(13-17-36)33(37)38)32(22)40-19-26-10-9-24-11-15-35(27-20-39-21-27)18-14-28(24)23(26)2/h3-10,25,27H,11-21H2,1-2H3,(H,37,38).

What are the key properties of 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 145004447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).