6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

C35H34N4O5S — CID 135264574

About 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 135264574) has the molecular formula C35H34N4O5S and a molecular weight of 622.75 g/mol. Its IUPAC name is 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• PubChem CID: 135264574
• Molecular Formula: C35H34N4O5S
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.22
• IUPAC Name: 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C2OC2Nc2ccc(C(=O)N3CCc4cc(C(=O)O)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C35H34N4O5S/c1-21-16-26(31(36-18-21)38-19-35(20-38)11-14-43-15-12-35)29-32(44-29)37-24-8-6-22(7-9-24)33(40)39-13-10-23-17-28(34(41)42)45-30(23)25-4-2-3-5-27(25)39/h2-9,16-18,29,32,37H,10-15,19-20H2,1H3,(H,41,42)
• InChIKey: XJQFILVNXLOEPW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The IUPAC name of 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 135264574) is 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The canonical SMILES for 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is Cc1cnc(N2CC3(CCOCC3)C2)c(C2OC2Nc2ccc(C(=O)N3CCc4cc(C(=O)O)sc4-c4ccccc43)cc2)c1.

What is the InChIKey of 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The InChIKey is XJQFILVNXLOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5S/c1-21-16-26(31(36-18-21)38-19-35(20-38)11-14-43-15-12-35)29-32(44-29)37-24-8-6-22(7-9-24)33(40)39-13-10-23-17-28(34(41)42)45-30(23)25-4-2-3-5-27(25)39/h2-9,16-18,29,32,37H,10-15,19-20H2,1H3,(H,41,42).

What are the key properties of 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]oxiran-2-yl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 135264574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).