CID 89057790

C20H20BN7O — CID 89057790

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCNCC3)nc12
InChIInChI=1S/C20H20BN7O/c21-16-11-25-28-18(9-17(26-20(16)28)14-5-7-22-8-6-14)23-10-13-1-3-15(4-2-13)19-24-12-29-27-19/h1-4,9,11-12,14,22-23H,5-8,10H2
InChIKeyOSIMQJVVXKUCJP-UHFFFAOYSA-N
MW385.24 g/mol
LogP1.65
Rot. Bonds5

About CID 89057790

CID 89057790 (PubChem CID 89057790) has the molecular formula C20H20BN7O and a molecular weight of 385.24 g/mol.

Molecular Properties

Compound NameCID 89057790
PubChem CID89057790
Molecular FormulaC20H20BN7O
Molecular Weight385.24 g/mol
Exact Mass385.18
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCNCC3)nc12
InChIInChI=1S/C20H20BN7O/c21-16-11-25-28-18(9-17(26-20(16)28)14-5-7-22-8-6-14)23-10-13-1-3-15(4-2-13)19-24-12-29-27-19/h1-4,9,11-12,14,22-23H,5-8,10H2
InChIKeyOSIMQJVVXKUCJP-UHFFFAOYSA-N
XLogP1.65
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89057790?
The IUPAC name of CID 89057790 (CID 89057790) is not available.
What is the SMILES notation for CID 89057790?
The canonical SMILES for CID 89057790 is [B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCNCC3)nc12.
What is the InChIKey of CID 89057790?
The InChIKey is OSIMQJVVXKUCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN7O/c21-16-11-25-28-18(9-17(26-20(16)28)14-5-7-22-8-6-14)23-10-13-1-3-15(4-2-13)19-24-12-29-27-19/h1-4,9,11-12,14,22-23H,5-8,10H2.
What are the key properties of CID 89057790?
CID 89057790 has a molecular weight of 385.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057790 is sourced from PubChem (CID 89057790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).