CID 156648119

C28H32B3N5O3 — CID 156648119

IUPAC—
SMILESCC.NC(=O)c1n[nH]c(Cc2ccccc2)n1.[B]C([B])([B])N1C(=O)CCCc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C16H16B3NO2.C10H10N4O.C2H6/c1-15(2,22)9-8-11-6-7-12-4-3-5-14(21)20(13(12)10-11)16(17,18)19;11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-2/h6-7,10,22H,3-5H2,1-2H3;1-5H,6H2,(H2,11,15)(H,12,13,14);1-2H3
InChIKeyWKKXSEPQTJSPNL-UHFFFAOYSA-N
MW519.03 g/mol
LogP2.12
Rot. Bonds4

About CID 156648119

CID 156648119 (PubChem CID 156648119) has the molecular formula C28H32B3N5O3 and a molecular weight of 519.03 g/mol.

Molecular Properties

Compound NameCID 156648119
PubChem CID156648119
Molecular FormulaC28H32B3N5O3
Molecular Weight519.03 g/mol
Exact Mass519.28
IUPAC Name—
SMILESCC.NC(=O)c1n[nH]c(Cc2ccccc2)n1.[B]C([B])([B])N1C(=O)CCCc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C16H16B3NO2.C10H10N4O.C2H6/c1-15(2,22)9-8-11-6-7-12-4-3-5-14(21)20(13(12)10-11)16(17,18)19;11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-2/h6-7,10,22H,3-5H2,1-2H3;1-5H,6H2,(H2,11,15)(H,12,13,14);1-2H3
InChIKeyWKKXSEPQTJSPNL-UHFFFAOYSA-N
XLogP2.12
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156648119?
The IUPAC name of CID 156648119 (CID 156648119) is not available.
What is the SMILES notation for CID 156648119?
The canonical SMILES for CID 156648119 is CC.NC(=O)c1n[nH]c(Cc2ccccc2)n1.[B]C([B])([B])N1C(=O)CCCc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of CID 156648119?
The InChIKey is WKKXSEPQTJSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16B3NO2.C10H10N4O.C2H6/c1-15(2,22)9-8-11-6-7-12-4-3-5-14(21)20(13(12)10-11)16(17,18)19;11-9(15)10-12-8(13-14-10)6-7-4-2-1-3-5-7;1-2/h6-7,10,22H,3-5H2,1-2H3;1-5H,6H2,(H2,11,15)(H,12,13,14);1-2H3.
What are the key properties of CID 156648119?
CID 156648119 has a molecular weight of 519.03 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156648119 is sourced from PubChem (CID 156648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).