CID 89069583

C26H33BN4O2 — CID 89069583

IUPAC—
SMILES[B]N(C)Cc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C)cc2C)ccc1-c1c(C)noc1C
InChIInChI=1S/C26H33BN4O2/c1-16-8-10-23(17(2)12-16)18(3)14-30(6)26(32)28-22-9-11-24(21(13-22)15-31(7)27)25-19(4)29-33-20(25)5/h8-13,18H,14-15H2,1-7H3,(H,28,32)/t18-/m0/s1
InChIKeyOLITVQRUFQNGLF-SFHVURJKSA-N
MW444.39 g/mol
LogP5.36
Rot. Bonds7

About CID 89069583

CID 89069583 (PubChem CID 89069583) has the molecular formula C26H33BN4O2 and a molecular weight of 444.39 g/mol.

Molecular Properties

Compound NameCID 89069583
PubChem CID89069583
Molecular FormulaC26H33BN4O2
Molecular Weight444.39 g/mol
Exact Mass444.27
IUPAC Name—
SMILES[B]N(C)Cc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C)cc2C)ccc1-c1c(C)noc1C
InChIInChI=1S/C26H33BN4O2/c1-16-8-10-23(17(2)12-16)18(3)14-30(6)26(32)28-22-9-11-24(21(13-22)15-31(7)27)25-19(4)29-33-20(25)5/h8-13,18H,14-15H2,1-7H3,(H,28,32)/t18-/m0/s1
InChIKeyOLITVQRUFQNGLF-SFHVURJKSA-N
XLogP5.36
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89069583?
The IUPAC name of CID 89069583 (CID 89069583) is not available.
What is the SMILES notation for CID 89069583?
The canonical SMILES for CID 89069583 is [B]N(C)Cc1cc(NC(=O)N(C)C[C@H](C)c2ccc(C)cc2C)ccc1-c1c(C)noc1C.
What is the InChIKey of CID 89069583?
The InChIKey is OLITVQRUFQNGLF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33BN4O2/c1-16-8-10-23(17(2)12-16)18(3)14-30(6)26(32)28-22-9-11-24(21(13-22)15-31(7)27)25-19(4)29-33-20(25)5/h8-13,18H,14-15H2,1-7H3,(H,28,32)/t18-/m0/s1.
What are the key properties of CID 89069583?
CID 89069583 has a molecular weight of 444.39 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89069583 is sourced from PubChem (CID 89069583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).