CID 89164319

C26H32BClN6O3 — CID 89164319

IUPAC—
SMILES[B]c1cc(CNC(=O)CC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1Cl
InChIInChI=1S/C26H32BClN6O3/c1-3-22-18(14-30-24(36)12-23(35)29-13-16-5-6-21(28)20(27)11-16)25(32-17-7-9-37-10-8-17)19-15-31-34(4-2)26(19)33-22/h5-6,11,15,17H,3-4,7-10,12-14H2,1-2H3,(H,29,35)(H,30,36)(H,32,33)
InChIKeyOYRKIXZZAXKJDB-UHFFFAOYSA-N
MW522.85 g/mol
LogP2.37
Rot. Bonds10

About CID 89164319

CID 89164319 (PubChem CID 89164319) has the molecular formula C26H32BClN6O3 and a molecular weight of 522.85 g/mol.

Molecular Properties

Compound NameCID 89164319
PubChem CID89164319
Molecular FormulaC26H32BClN6O3
Molecular Weight522.85 g/mol
Exact Mass522.23
IUPAC Name—
SMILES[B]c1cc(CNC(=O)CC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1Cl
InChIInChI=1S/C26H32BClN6O3/c1-3-22-18(14-30-24(36)12-23(35)29-13-16-5-6-21(28)20(27)11-16)25(32-17-7-9-37-10-8-17)19-15-31-34(4-2)26(19)33-22/h5-6,11,15,17H,3-4,7-10,12-14H2,1-2H3,(H,29,35)(H,30,36)(H,32,33)
InChIKeyOYRKIXZZAXKJDB-UHFFFAOYSA-N
XLogP2.37
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.85
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89164319?
The IUPAC name of CID 89164319 (CID 89164319) is not available.
What is the SMILES notation for CID 89164319?
The canonical SMILES for CID 89164319 is [B]c1cc(CNC(=O)CC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1Cl.
What is the InChIKey of CID 89164319?
The InChIKey is OYRKIXZZAXKJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BClN6O3/c1-3-22-18(14-30-24(36)12-23(35)29-13-16-5-6-21(28)20(27)11-16)25(32-17-7-9-37-10-8-17)19-15-31-34(4-2)26(19)33-22/h5-6,11,15,17H,3-4,7-10,12-14H2,1-2H3,(H,29,35)(H,30,36)(H,32,33).
What are the key properties of CID 89164319?
CID 89164319 has a molecular weight of 522.85 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164319 is sourced from PubChem (CID 89164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).