CID 88986614

C20H23BClN5 — CID 88986614

IUPAC—
SMILES[B]c1cnn2c(NCCCCN3CCCC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H23BClN5/c21-16-14-24-27-19(23-9-3-4-10-26-11-5-6-12-26)13-18(25-20(16)27)15-7-1-2-8-17(15)22/h1-2,7-8,13-14,23H,3-6,9-12H2
InChIKeyNSICZVJTMSEOFV-UHFFFAOYSA-N
MW379.70 g/mol
LogP3.13
Rot. Bonds7

About CID 88986614

CID 88986614 (PubChem CID 88986614) has the molecular formula C20H23BClN5 and a molecular weight of 379.70 g/mol.

Molecular Properties

Compound NameCID 88986614
PubChem CID88986614
Molecular FormulaC20H23BClN5
Molecular Weight379.70 g/mol
Exact Mass379.17
IUPAC Name—
SMILES[B]c1cnn2c(NCCCCN3CCCC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H23BClN5/c21-16-14-24-27-19(23-9-3-4-10-26-11-5-6-12-26)13-18(25-20(16)27)15-7-1-2-8-17(15)22/h1-2,7-8,13-14,23H,3-6,9-12H2
InChIKeyNSICZVJTMSEOFV-UHFFFAOYSA-N
XLogP3.13
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 88986614 with MolForge

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

Launch Full Analysis

Related Compounds

CID 89055268
CID 89055268
CID 89055374
CID 89055374
CID 89055813
CID 89055813
CID 89055430
CID 89055430
CID 89056065
CID 89056065
CID 89297958
CID 89297958
CID 89376777
CID 89376777
CID 89055853
CID 89055853
CID 89055429
CID 89055429
CID 89297950
CID 89297950
CID 89234693
CID 89234693
CID 89055645
CID 89055645

Frequently Asked Questions

What is the IUPAC name of CID 88986614?
The IUPAC name of CID 88986614 (CID 88986614) is not available.
What is the SMILES notation for CID 88986614?
The canonical SMILES for CID 88986614 is [B]c1cnn2c(NCCCCN3CCCC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 88986614?
The InChIKey is NSICZVJTMSEOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClN5/c21-16-14-24-27-19(23-9-3-4-10-26-11-5-6-12-26)13-18(25-20(16)27)15-7-1-2-8-17(15)22/h1-2,7-8,13-14,23H,3-6,9-12H2.
What are the key properties of CID 88986614?
CID 88986614 has a molecular weight of 379.70 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986614 is sourced from PubChem (CID 88986614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).