CID 89188344

C21H24BBrN4O3 — CID 89188344

IUPAC—
SMILES[B]c1ncc(Br)cc1C(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H24BBrN4O3/c1-21(2,3)30-20(29)25-14-7-9-27(10-8-14)17-6-4-5-16(26-17)18(28)15-11-13(23)12-24-19(15)22/h4-6,11-12,14H,7-10H2,1-3H3,(H,25,29)
InChIKeyVXMULOUBGCEBIH-UHFFFAOYSA-N
MW471.16 g/mol
LogP2.76
Rot. Bonds4

About CID 89188344

CID 89188344 (PubChem CID 89188344) has the molecular formula C21H24BBrN4O3 and a molecular weight of 471.16 g/mol.

Molecular Properties

Compound NameCID 89188344
PubChem CID89188344
Molecular FormulaC21H24BBrN4O3
Molecular Weight471.16 g/mol
Exact Mass470.11
IUPAC Name—
SMILES[B]c1ncc(Br)cc1C(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H24BBrN4O3/c1-21(2,3)30-20(29)25-14-7-9-27(10-8-14)17-6-4-5-16(26-17)18(28)15-11-13(23)12-24-19(15)22/h4-6,11-12,14H,7-10H2,1-3H3,(H,25,29)
InChIKeyVXMULOUBGCEBIH-UHFFFAOYSA-N
XLogP2.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89188344?
The IUPAC name of CID 89188344 (CID 89188344) is not available.
What is the SMILES notation for CID 89188344?
The canonical SMILES for CID 89188344 is [B]c1ncc(Br)cc1C(=O)c1cccc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of CID 89188344?
The InChIKey is VXMULOUBGCEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BBrN4O3/c1-21(2,3)30-20(29)25-14-7-9-27(10-8-14)17-6-4-5-16(26-17)18(28)15-11-13(23)12-24-19(15)22/h4-6,11-12,14H,7-10H2,1-3H3,(H,25,29).
What are the key properties of CID 89188344?
CID 89188344 has a molecular weight of 471.16 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89188344 is sourced from PubChem (CID 89188344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).