CID 123570244

C27H38BN4O5 — CID 123570244

About CID 123570244

CID 123570244 (PubChem CID 123570244) has the molecular formula C27H38BN4O5 and a molecular weight of 509.44 g/mol.

Molecular Properties

• Compound Name: CID 123570244
• PubChem CID: 123570244
• Molecular Formula: C27H38BN4O5
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.29
• IUPAC Name: —
• SMILES: COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc([B]OC(C)(C)C(C)(C)O)cc3)[nH]2)CC2CC21)C(C)C
• InChI: InChI=1S/C27H38BN4O5/c1-15(2)22(31-25(34)36-7)24(33)32-20-12-17(20)13-21(32)23-29-14-19(30-23)16-8-10-18(11-9-16)28-37-27(5,6)26(3,4)35/h8-11,14-15,17,20-22,35H,12-13H2,1-7H3,(H,29,30)(H,31,34)
• InChIKey: NEYRHURIYFSIQW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 123570244?

The IUPAC name of CID 123570244 (CID 123570244) is not available.

What is the SMILES notation for CID 123570244?

The canonical SMILES for CID 123570244 is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc([B]OC(C)(C)C(C)(C)O)cc3)[nH]2)CC2CC21)C(C)C.

What is the InChIKey of CID 123570244?

The InChIKey is NEYRHURIYFSIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BN4O5/c1-15(2)22(31-25(34)36-7)24(33)32-20-12-17(20)13-21(32)23-29-14-19(30-23)16-8-10-18(11-9-16)28-37-27(5,6)26(3,4)35/h8-11,14-15,17,20-22,35H,12-13H2,1-7H3,(H,29,30)(H,31,34).

What are the key properties of CID 123570244?

CID 123570244 has a molecular weight of 509.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 123570244 is sourced from PubChem (CID 123570244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).