CID 89369738

C18H19BN6O — CID 89369738

IUPAC—
SMILES[B]c1cn(C)c(CCc2nc(N3CCNC(=O)C3)c3ccccc3n2)n1
InChIInChI=1S/C18H19BN6O/c1-24-10-14(19)22-16(24)7-6-15-21-13-5-3-2-4-12(13)18(23-15)25-9-8-20-17(26)11-25/h2-5,10H,6-9,11H2,1H3,(H,20,26)
InChIKeyVHKVKVGFDRMBKW-UHFFFAOYSA-N
MW346.20 g/mol
LogP-0.12
Rot. Bonds4

About CID 89369738

CID 89369738 (PubChem CID 89369738) has the molecular formula C18H19BN6O and a molecular weight of 346.20 g/mol.

Molecular Properties

Compound NameCID 89369738
PubChem CID89369738
Molecular FormulaC18H19BN6O
Molecular Weight346.20 g/mol
Exact Mass346.17
IUPAC Name—
SMILES[B]c1cn(C)c(CCc2nc(N3CCNC(=O)C3)c3ccccc3n2)n1
InChIInChI=1S/C18H19BN6O/c1-24-10-14(19)22-16(24)7-6-15-21-13-5-3-2-4-12(13)18(23-15)25-9-8-20-17(26)11-25/h2-5,10H,6-9,11H2,1H3,(H,20,26)
InChIKeyVHKVKVGFDRMBKW-UHFFFAOYSA-N
XLogP-0.12
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89369738 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 89369738?
The IUPAC name of CID 89369738 (CID 89369738) is not available.
What is the SMILES notation for CID 89369738?
The canonical SMILES for CID 89369738 is [B]c1cn(C)c(CCc2nc(N3CCNC(=O)C3)c3ccccc3n2)n1.
What is the InChIKey of CID 89369738?
The InChIKey is VHKVKVGFDRMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN6O/c1-24-10-14(19)22-16(24)7-6-15-21-13-5-3-2-4-12(13)18(23-15)25-9-8-20-17(26)11-25/h2-5,10H,6-9,11H2,1H3,(H,20,26).
What are the key properties of CID 89369738?
CID 89369738 has a molecular weight of 346.20 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89369738 is sourced from PubChem (CID 89369738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).