CID 156730761

C₂₂H₂₅BCl₂N₆O₄ — CID 156730761

About CID 156730761

CID 156730761 (PubChem CID 156730761) has the molecular formula C₂₂H₂₅BCl₂N₆O₄ and a molecular weight of 519.20 g/mol.

Molecular Properties

• Compound Name: CID 156730761
• PubChem CID: 156730761
• Molecular Formula: C₂₂H₂₅BCl₂N₆O₄
• Molecular Weight: 519.20 g/mol
• Exact Mass: 518.14
• IUPAC Name: —
• SMILES: [B]C(O)(O)n1ncc(Nc2ncc3cc(Cl)c(C4CCN([C@]5(C)COCC5O)CC4)cc3n2)c1Cl
• InChI: InChI=1S/C22H25BCl2N6O4/c1-21(11-35-10-18(21)32)30-4-2-12(3-5-30)14-7-16-13(6-15(14)24)8-26-20(28-16)29-17-9-27-31(19(17)25)22(23,33)34/h6-9,12,18,32-34H,2-5,10-11H2,1H3,(H,26,28,29)/t18?,21-/m1/s1
• InChIKey: DGIMMLWAJBNZQJ-BDPMCISCSA-N
• XLogP: 1.93
• TPSA: 128.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.20
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 156730761?

The IUPAC name of CID 156730761 (CID 156730761) is not available.

What is the SMILES notation for CID 156730761?

The canonical SMILES for CID 156730761 is [B]C(O)(O)n1ncc(Nc2ncc3cc(Cl)c(C4CCN([C@]5(C)COCC5O)CC4)cc3n2)c1Cl.

What is the InChIKey of CID 156730761?

The InChIKey is DGIMMLWAJBNZQJ-BDPMCISCSA-N. The full InChI is InChI=1S/C22H25BCl2N6O4/c1-21(11-35-10-18(21)32)30-4-2-12(3-5-30)14-7-16-13(6-15(14)24)8-26-20(28-16)29-17-9-27-31(19(17)25)22(23,33)34/h6-9,12,18,32-34H,2-5,10-11H2,1H3,(H,26,28,29)/t18?,21-/m1/s1.

What are the key properties of CID 156730761?

CID 156730761 has a molecular weight of 519.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156730761 is sourced from PubChem (CID 156730761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156730761 — identifiers, structure, computed properties (public domain)

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