4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

C27H37BN4O2 — CID 159666413

About 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 159666413) has the molecular formula C27H37BN4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
• PubChem CID: 159666413
• Molecular Formula: C27H37BN4O2
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.30
• IUPAC Name: 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
• SMILES: CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(B2C=CCCN2)cc1
• InChI: InChI=1S/C27H37BN4O2/c1-20(2)26(19-31-15-16-32(21(3)18-31)24-7-6-8-25(33)17-24)30-27(34)22-9-11-23(12-10-22)28-13-4-5-14-29-28/h4,6-13,17,20-21,26,29,33H,5,14-16,18-19H2,1-3H3,(H,30,34)/t21-,26+/m0/s1
• InChIKey: MTLPGWGYHNISOX-HFZDXXHNSA-N
• XLogP: 2.64
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The IUPAC name of 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 159666413) is 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

What is the SMILES notation for 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The canonical SMILES for 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(B2C=CCCN2)cc1.

What is the InChIKey of 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The InChIKey is MTLPGWGYHNISOX-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H37BN4O2/c1-20(2)26(19-31-15-16-32(21(3)18-31)24-7-6-8-25(33)17-24)30-27(34)22-9-11-23(12-10-22)28-13-4-5-14-29-28/h4,6-13,17,20-21,26,29,33H,5,14-16,18-19H2,1-3H3,(H,30,34)/t21-,26+/m0/s1.

What are the key properties of 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 460.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 159666413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).