6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

C26H22N4O2S — CID 167045447

About 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (PubChem CID 167045447) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
• PubChem CID: 167045447
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
• SMILES: CN(Cc1ccccn1)c1cccc(C(=O)N2CCc3cc(C=O)sc3-c3ccccc32)n1
• InChI: InChI=1S/C26H22N4O2S/c1-29(16-19-7-4-5-13-27-19)24-11-6-9-22(28-24)26(32)30-14-12-18-15-20(17-31)33-25(18)21-8-2-3-10-23(21)30/h2-11,13,15,17H,12,14,16H2,1H3
• InChIKey: HEDWZILTJDNQEI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The IUPAC name of 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (CID 167045447) is 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.

What is the SMILES notation for 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The canonical SMILES for 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is CN(Cc1ccccn1)c1cccc(C(=O)N2CCc3cc(C=O)sc3-c3ccccc32)n1.

What is the InChIKey of 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The InChIKey is HEDWZILTJDNQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-29(16-19-7-4-5-13-27-19)24-11-6-9-22(28-24)26(32)30-14-12-18-15-20(17-31)33-25(18)21-8-2-3-10-23(21)30/h2-11,13,15,17H,12,14,16H2,1H3.

What are the key properties of 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde has a molecular weight of 454.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is sourced from PubChem (CID 167045447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).