CID 87724538

C21H27AsN3O3 — CID 87724538

IUPAC—
SMILESCOc1ccccc1-c1cc([As]C2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C21H27AsN3O3/c1-21(2,3)28-20(26)25-11-9-15(10-12-25)22-19-13-17(23-14-24-19)16-7-5-6-8-18(16)27-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyGHNQZNVNVIUOKN-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.30
Rot. Bonds4

About CID 87724538

CID 87724538 (PubChem CID 87724538) has the molecular formula C21H27AsN3O3 and a molecular weight of 444.39 g/mol.

Molecular Properties

Compound NameCID 87724538
PubChem CID87724538
Molecular FormulaC21H27AsN3O3
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name—
SMILESCOc1ccccc1-c1cc([As]C2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C21H27AsN3O3/c1-21(2,3)28-20(26)25-11-9-15(10-12-25)22-19-13-17(23-14-24-19)16-7-5-6-8-18(16)27-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyGHNQZNVNVIUOKN-UHFFFAOYSA-N
XLogP3.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
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tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
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CID 59178855
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
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tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684

Frequently Asked Questions

What is the IUPAC name of CID 87724538?
The IUPAC name of CID 87724538 (CID 87724538) is not available.
What is the SMILES notation for CID 87724538?
The canonical SMILES for CID 87724538 is COc1ccccc1-c1cc([As]C2CCN(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of CID 87724538?
The InChIKey is GHNQZNVNVIUOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27AsN3O3/c1-21(2,3)28-20(26)25-11-9-15(10-12-25)22-19-13-17(23-14-24-19)16-7-5-6-8-18(16)27-4/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of CID 87724538?
CID 87724538 has a molecular weight of 444.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87724538 is sourced from PubChem (CID 87724538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).