CID 89195024

C24H28BN5 — CID 89195024

IUPAC—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(CC#N)C4)nc(C)nc32)c(C)c1
InChIInChI=1S/C24H28BN5/c1-14-11-20(25)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-10-6-7-19(13-29)8-9-26/h11-12,19H,6-8,10,13H2,1-5H3
InChIKeyKCYRQVFWJDKINY-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.89
Rot. Bonds3

About CID 89195024

CID 89195024 (PubChem CID 89195024) has the molecular formula C24H28BN5 and a molecular weight of 397.34 g/mol.

Molecular Properties

Compound NameCID 89195024
PubChem CID89195024
Molecular FormulaC24H28BN5
Molecular Weight397.34 g/mol
Exact Mass397.24
IUPAC Name—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(CC#N)C4)nc(C)nc32)c(C)c1
InChIInChI=1S/C24H28BN5/c1-14-11-20(25)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-10-6-7-19(13-29)8-9-26/h11-12,19H,6-8,10,13H2,1-5H3
InChIKeyKCYRQVFWJDKINY-UHFFFAOYSA-N
XLogP3.89
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 89195024 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 89195024?
The IUPAC name of CID 89195024 (CID 89195024) is not available.
What is the SMILES notation for CID 89195024?
The canonical SMILES for CID 89195024 is [B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(CC#N)C4)nc(C)nc32)c(C)c1.
What is the InChIKey of CID 89195024?
The InChIKey is KCYRQVFWJDKINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN5/c1-14-11-20(25)12-15(2)22(14)30-17(4)16(3)21-23(27-18(5)28-24(21)30)29-10-6-7-19(13-29)8-9-26/h11-12,19H,6-8,10,13H2,1-5H3.
What are the key properties of CID 89195024?
CID 89195024 has a molecular weight of 397.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89195024 is sourced from PubChem (CID 89195024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).