CID 159265748

C28H29BClN6O3 — CID 159265748

IUPAC—
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCCC2CC2)CN3[B]C=O)n1
InChIInChI=1S/C28H29BClN6O3/c1-28(16-39-9-3-4-18-5-6-18)15-36(29-17-37)25-20(13-31)10-19(11-22(25)28)23-7-8-32-27(34-23)35-24-12-21(30)14-33-26(24)38-2/h7-8,10-12,14,17-18H,3-6,9,15-16H2,1-2H3,(H,32,34,35)
InChIKeyUFSGEOKQRHMYTE-UHFFFAOYSA-N
MW543.84 g/mol
LogP4.91
Rot. Bonds12

About CID 159265748

CID 159265748 (PubChem CID 159265748) has the molecular formula C28H29BClN6O3 and a molecular weight of 543.84 g/mol.

Molecular Properties

Compound NameCID 159265748
PubChem CID159265748
Molecular FormulaC28H29BClN6O3
Molecular Weight543.84 g/mol
Exact Mass543.21
IUPAC Name—
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCCC2CC2)CN3[B]C=O)n1
InChIInChI=1S/C28H29BClN6O3/c1-28(16-39-9-3-4-18-5-6-18)15-36(29-17-37)25-20(13-31)10-19(11-22(25)28)23-7-8-32-27(34-23)35-24-12-21(30)14-33-26(24)38-2/h7-8,10-12,14,17-18H,3-6,9,15-16H2,1-2H3,(H,32,34,35)
InChIKeyUFSGEOKQRHMYTE-UHFFFAOYSA-N
XLogP4.91
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159265748?
The IUPAC name of CID 159265748 (CID 159265748) is not available.
What is the SMILES notation for CID 159265748?
The canonical SMILES for CID 159265748 is COc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCCC2CC2)CN3[B]C=O)n1.
What is the InChIKey of CID 159265748?
The InChIKey is UFSGEOKQRHMYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BClN6O3/c1-28(16-39-9-3-4-18-5-6-18)15-36(29-17-37)25-20(13-31)10-19(11-22(25)28)23-7-8-32-27(34-23)35-24-12-21(30)14-33-26(24)38-2/h7-8,10-12,14,17-18H,3-6,9,15-16H2,1-2H3,(H,32,34,35).
What are the key properties of CID 159265748?
CID 159265748 has a molecular weight of 543.84 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159265748 is sourced from PubChem (CID 159265748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).