CID 155738994

C22H21BN4O2 — CID 155738994

IUPAC—
SMILES[B]c1cnc2nc(C(C)c3ccc4c(c3)CCCN4C(=C=O)OC3CC3)[nH]c2c1
InChIInChI=1S/C22H21BN4O2/c1-13(21-25-18-10-16(23)11-24-22(18)26-21)14-4-7-19-15(9-14)3-2-8-27(19)20(12-28)29-17-5-6-17/h4,7,9-11,13,17H,2-3,5-6,8H2,1H3,(H,24,25,26)
InChIKeyCUOAXBRPPJBQKR-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.51
Rot. Bonds5

About CID 155738994

CID 155738994 (PubChem CID 155738994) has the molecular formula C22H21BN4O2 and a molecular weight of 384.25 g/mol.

Molecular Properties

Compound NameCID 155738994
PubChem CID155738994
Molecular FormulaC22H21BN4O2
Molecular Weight384.25 g/mol
Exact Mass384.18
IUPAC Name—
SMILES[B]c1cnc2nc(C(C)c3ccc4c(c3)CCCN4C(=C=O)OC3CC3)[nH]c2c1
InChIInChI=1S/C22H21BN4O2/c1-13(21-25-18-10-16(23)11-24-22(18)26-21)14-4-7-19-15(9-14)3-2-8-27(19)20(12-28)29-17-5-6-17/h4,7,9-11,13,17H,2-3,5-6,8H2,1H3,(H,24,25,26)
InChIKeyCUOAXBRPPJBQKR-UHFFFAOYSA-N
XLogP2.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze CID 155738994 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 155738994?
The IUPAC name of CID 155738994 (CID 155738994) is not available.
What is the SMILES notation for CID 155738994?
The canonical SMILES for CID 155738994 is [B]c1cnc2nc(C(C)c3ccc4c(c3)CCCN4C(=C=O)OC3CC3)[nH]c2c1.
What is the InChIKey of CID 155738994?
The InChIKey is CUOAXBRPPJBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN4O2/c1-13(21-25-18-10-16(23)11-24-22(18)26-21)14-4-7-19-15(9-14)3-2-8-27(19)20(12-28)29-17-5-6-17/h4,7,9-11,13,17H,2-3,5-6,8H2,1H3,(H,24,25,26).
What are the key properties of CID 155738994?
CID 155738994 has a molecular weight of 384.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155738994 is sourced from PubChem (CID 155738994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).