CID 89055919

C24H29BN6 — CID 89055919

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C4C[C@@H]5CC[C@H]4C5)CC3)nc12
InChIInChI=1S/C24H29BN6/c25-20-15-28-31-23(27-14-17-2-1-7-26-13-17)12-21(29-24(20)31)18-5-8-30(9-6-18)22-11-16-3-4-19(22)10-16/h1-2,7,12-13,15-16,18-19,22,27H,3-6,8-11,14H2/t16-,19+,22?/m1/s1
InChIKeyHPHGIVAOEZJBRV-IDKMENSTSA-N
MW412.35 g/mol
LogP2.90
Rot. Bonds5

About CID 89055919

CID 89055919 (PubChem CID 89055919) has the molecular formula C24H29BN6 and a molecular weight of 412.35 g/mol.

Molecular Properties

Compound NameCID 89055919
PubChem CID89055919
Molecular FormulaC24H29BN6
Molecular Weight412.35 g/mol
Exact Mass412.25
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C4C[C@@H]5CC[C@H]4C5)CC3)nc12
InChIInChI=1S/C24H29BN6/c25-20-15-28-31-23(27-14-17-2-1-7-26-13-17)12-21(29-24(20)31)18-5-8-30(9-6-18)22-11-16-3-4-19(22)10-16/h1-2,7,12-13,15-16,18-19,22,27H,3-6,8-11,14H2/t16-,19+,22?/m1/s1
InChIKeyHPHGIVAOEZJBRV-IDKMENSTSA-N
XLogP2.90
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89055919 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 89333622
CID 89333622
CID 89023533
CID 89023533
CID 89056038
CID 89056038
CID 89055425
CID 89055425
CID 89333689
CID 89333689
CID 88986711
CID 88986711
CID 89055697
CID 89055697
CID 89056123
CID 89056123
CID 89055298
CID 89055298
CID 89365660
CID 89365660
CID 89055611
CID 89055611
CID 89333667
CID 89333667

Frequently Asked Questions

What is the IUPAC name of CID 89055919?
The IUPAC name of CID 89055919 (CID 89055919) is not available.
What is the SMILES notation for CID 89055919?
The canonical SMILES for CID 89055919 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(C4C[C@@H]5CC[C@H]4C5)CC3)nc12.
What is the InChIKey of CID 89055919?
The InChIKey is HPHGIVAOEZJBRV-IDKMENSTSA-N. The full InChI is InChI=1S/C24H29BN6/c25-20-15-28-31-23(27-14-17-2-1-7-26-13-17)12-21(29-24(20)31)18-5-8-30(9-6-18)22-11-16-3-4-19(22)10-16/h1-2,7,12-13,15-16,18-19,22,27H,3-6,8-11,14H2/t16-,19+,22?/m1/s1.
What are the key properties of CID 89055919?
CID 89055919 has a molecular weight of 412.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055919 is sourced from PubChem (CID 89055919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).