CID 157175310

C28H25BN2O2 — CID 157175310

IUPAC—
SMILES[B]c1ccc2cc(C3=CN=C([C@@H]4CC5(CC5)CN4C(=O)OCc4ccccc4)C3)ccc2c1
InChIInChI=1S/C28H25BN2O2/c29-24-9-8-20-12-21(6-7-22(20)13-24)23-14-25(30-16-23)26-15-28(10-11-28)18-31(26)27(32)33-17-19-4-2-1-3-5-19/h1-9,12-13,16,26H,10-11,14-15,17-18H2/t26-/m0/s1
InChIKeyOSZFCWSREJHOKN-SANMLTNESA-N
MW432.33 g/mol
LogP5.01
Rot. Bonds4

About CID 157175310

CID 157175310 (PubChem CID 157175310) has the molecular formula C28H25BN2O2 and a molecular weight of 432.33 g/mol.

Molecular Properties

Compound NameCID 157175310
PubChem CID157175310
Molecular FormulaC28H25BN2O2
Molecular Weight432.33 g/mol
Exact Mass432.20
IUPAC Name—
SMILES[B]c1ccc2cc(C3=CN=C([C@@H]4CC5(CC5)CN4C(=O)OCc4ccccc4)C3)ccc2c1
InChIInChI=1S/C28H25BN2O2/c29-24-9-8-20-12-21(6-7-22(20)13-24)23-14-25(30-16-23)26-15-28(10-11-28)18-31(26)27(32)33-17-19-4-2-1-3-5-19/h1-9,12-13,16,26H,10-11,14-15,17-18H2/t26-/m0/s1
InChIKeyOSZFCWSREJHOKN-SANMLTNESA-N
XLogP5.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 157175310?
The IUPAC name of CID 157175310 (CID 157175310) is not available.
What is the SMILES notation for CID 157175310?
The canonical SMILES for CID 157175310 is [B]c1ccc2cc(C3=CN=C([C@@H]4CC5(CC5)CN4C(=O)OCc4ccccc4)C3)ccc2c1.
What is the InChIKey of CID 157175310?
The InChIKey is OSZFCWSREJHOKN-SANMLTNESA-N. The full InChI is InChI=1S/C28H25BN2O2/c29-24-9-8-20-12-21(6-7-22(20)13-24)23-14-25(30-16-23)26-15-28(10-11-28)18-31(26)27(32)33-17-19-4-2-1-3-5-19/h1-9,12-13,16,26H,10-11,14-15,17-18H2/t26-/m0/s1.
What are the key properties of CID 157175310?
CID 157175310 has a molecular weight of 432.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157175310 is sourced from PubChem (CID 157175310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).