CID 155738994

C₂₂H₂₁BN₄O₂ — CID 155738994

About CID 155738994

CID 155738994 (PubChem CID 155738994) has the molecular formula C₂₂H₂₁BN₄O₂ and a molecular weight of 384.25 g/mol.

Molecular Properties

• Compound Name: CID 155738994
• PubChem CID: 155738994
• Molecular Formula: C₂₂H₂₁BN₄O₂
• Molecular Weight: 384.25 g/mol
• Exact Mass: 384.18
• IUPAC Name: —
• SMILES: [B]c1cnc2nc(C(C)c3ccc4c(c3)CCCN4C(=C=O)OC3CC3)[nH]c2c1
• InChI: InChI=1S/C22H21BN4O2/c1-13(21-25-18-10-16(23)11-24-22(18)26-21)14-4-7-19-15(9-14)3-2-8-27(19)20(12-28)29-17-5-6-17/h4,7,9-11,13,17H,2-3,5-6,8H2,1H3,(H,24,25,26)
• InChIKey: CUOAXBRPPJBQKR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.25
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 155738994?

The IUPAC name of CID 155738994 (CID 155738994) is not available.

What is the SMILES notation for CID 155738994?

The canonical SMILES for CID 155738994 is [B]c1cnc2nc(C(C)c3ccc4c(c3)CCCN4C(=C=O)OC3CC3)[nH]c2c1.

What is the InChIKey of CID 155738994?

The InChIKey is CUOAXBRPPJBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN4O2/c1-13(21-25-18-10-16(23)11-24-22(18)26-21)14-4-7-19-15(9-14)3-2-8-27(19)20(12-28)29-17-5-6-17/h4,7,9-11,13,17H,2-3,5-6,8H2,1H3,(H,24,25,26).

What are the key properties of CID 155738994?

CID 155738994 has a molecular weight of 384.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155738994 is sourced from PubChem (CID 155738994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155738994 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.