CID 147258835

C24H25BN2O — CID 147258835

IUPAC—
SMILES[B]C1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1
InChIInChI=1S/C24H25BN2O/c25-20-9-5-18(6-10-20)16-1-3-17(4-2-16)19-7-11-23(12-8-19)28-24-14-21(26)13-22(27)15-24/h1-4,7-8,11-15,18,20H,5-6,9-10,26-27H2
InChIKeyYOSSVKWQTSMJGP-UHFFFAOYSA-N
MW368.29 g/mol
LogP5.92
Rot. Bonds4

About CID 147258835

CID 147258835 (PubChem CID 147258835) has the molecular formula C24H25BN2O and a molecular weight of 368.29 g/mol.

Molecular Properties

Compound NameCID 147258835
PubChem CID147258835
Molecular FormulaC24H25BN2O
Molecular Weight368.29 g/mol
Exact Mass368.21
IUPAC Name—
SMILES[B]C1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1
InChIInChI=1S/C24H25BN2O/c25-20-9-5-18(6-10-20)16-1-3-17(4-2-16)19-7-11-23(12-8-19)28-24-14-21(26)13-22(27)15-24/h1-4,7-8,11-15,18,20H,5-6,9-10,26-27H2
InChIKeyYOSSVKWQTSMJGP-UHFFFAOYSA-N
XLogP5.92
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.29
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 147258835 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 147258835?
The IUPAC name of CID 147258835 (CID 147258835) is not available.
What is the SMILES notation for CID 147258835?
The canonical SMILES for CID 147258835 is [B]C1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1.
What is the InChIKey of CID 147258835?
The InChIKey is YOSSVKWQTSMJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BN2O/c25-20-9-5-18(6-10-20)16-1-3-17(4-2-16)19-7-11-23(12-8-19)28-24-14-21(26)13-22(27)15-24/h1-4,7-8,11-15,18,20H,5-6,9-10,26-27H2.
What are the key properties of CID 147258835?
CID 147258835 has a molecular weight of 368.29 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147258835 is sourced from PubChem (CID 147258835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).