CID 87756459

C21H26AsN7O3 — CID 87756459

IUPAC—
SMILESCO/N=C/c1c([As])ncnc1N1CCC(NC(=O)Nc2ccc(OC3CCCC3)nc2)C1
InChIInChI=1S/C21H26AsN7O3/c1-31-26-11-17-19(22)24-13-25-20(17)29-9-8-15(12-29)28-21(30)27-14-6-7-18(23-10-14)32-16-4-2-3-5-16/h6-7,10-11,13,15-16H,2-5,8-9,12H2,1H3,(H2,27,28,30)/b26-11+
InChIKeyTXRVCEAXISSIKD-KBKYJPHKSA-N
MW499.41 g/mol
LogP1.37
Rot. Bonds7

About CID 87756459

CID 87756459 (PubChem CID 87756459) has the molecular formula C21H26AsN7O3 and a molecular weight of 499.41 g/mol.

Molecular Properties

Compound NameCID 87756459
PubChem CID87756459
Molecular FormulaC21H26AsN7O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name—
SMILESCO/N=C/c1c([As])ncnc1N1CCC(NC(=O)Nc2ccc(OC3CCCC3)nc2)C1
InChIInChI=1S/C21H26AsN7O3/c1-31-26-11-17-19(22)24-13-25-20(17)29-9-8-15(12-29)28-21(30)27-14-6-7-18(23-10-14)32-16-4-2-3-5-16/h6-7,10-11,13,15-16H,2-5,8-9,12H2,1H3,(H2,27,28,30)/b26-11+
InChIKeyTXRVCEAXISSIKD-KBKYJPHKSA-N
XLogP1.37
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87756459?
The IUPAC name of CID 87756459 (CID 87756459) is not available.
What is the SMILES notation for CID 87756459?
The canonical SMILES for CID 87756459 is CO/N=C/c1c([As])ncnc1N1CCC(NC(=O)Nc2ccc(OC3CCCC3)nc2)C1.
What is the InChIKey of CID 87756459?
The InChIKey is TXRVCEAXISSIKD-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H26AsN7O3/c1-31-26-11-17-19(22)24-13-25-20(17)29-9-8-15(12-29)28-21(30)27-14-6-7-18(23-10-14)32-16-4-2-3-5-16/h6-7,10-11,13,15-16H,2-5,8-9,12H2,1H3,(H2,27,28,30)/b26-11+.
What are the key properties of CID 87756459?
CID 87756459 has a molecular weight of 499.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87756459 is sourced from PubChem (CID 87756459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).