CID 156662347

C25H22BClN5O4 — CID 156662347

IUPAC—
SMILESCOC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CN4[B]C=O)n2)cc1Cl
InChIInChI=1S/C25H22BClN5O4/c1-25(2)12-32(26-13-33)22-15(11-28)7-14(8-17(22)25)19-5-6-29-24(30-19)31-20-10-18(27)16(23(34)36-4)9-21(20)35-3/h5-10,13H,12H2,1-4H3,(H,29,30,31)
InChIKeyVODDBEUUQSKYTG-UHFFFAOYSA-N
MW502.75 g/mol
LogP4.11
Rot. Bonds7

About CID 156662347

CID 156662347 (PubChem CID 156662347) has the molecular formula C25H22BClN5O4 and a molecular weight of 502.75 g/mol.

Molecular Properties

Compound NameCID 156662347
PubChem CID156662347
Molecular FormulaC25H22BClN5O4
Molecular Weight502.75 g/mol
Exact Mass502.15
IUPAC Name—
SMILESCOC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CN4[B]C=O)n2)cc1Cl
InChIInChI=1S/C25H22BClN5O4/c1-25(2)12-32(26-13-33)22-15(11-28)7-14(8-17(22)25)19-5-6-29-24(30-19)31-20-10-18(27)16(23(34)36-4)9-21(20)35-3/h5-10,13H,12H2,1-4H3,(H,29,30,31)
InChIKeyVODDBEUUQSKYTG-UHFFFAOYSA-N
XLogP4.11
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156662347?
The IUPAC name of CID 156662347 (CID 156662347) is not available.
What is the SMILES notation for CID 156662347?
The canonical SMILES for CID 156662347 is COC(=O)c1cc(OC)c(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(C)CN4[B]C=O)n2)cc1Cl.
What is the InChIKey of CID 156662347?
The InChIKey is VODDBEUUQSKYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BClN5O4/c1-25(2)12-32(26-13-33)22-15(11-28)7-14(8-17(22)25)19-5-6-29-24(30-19)31-20-10-18(27)16(23(34)36-4)9-21(20)35-3/h5-10,13H,12H2,1-4H3,(H,29,30,31).
What are the key properties of CID 156662347?
CID 156662347 has a molecular weight of 502.75 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662347 is sourced from PubChem (CID 156662347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).