[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

C27H27N4O4+ — CID 87437856

IUPAC[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Oc3ccccc31)C2)Nc1cnccn1
InChIInChI=1S/C27H26N4O4/c32-25(30-24-15-28-11-12-29-24)17-31-13-9-18(10-14-31)23(16-31)35-27(33)26-19-5-1-3-7-21(19)34-22-8-4-2-6-20(22)26/h1-8,11-12,15,18,23,26H,9-10,13-14,16-17H2/p+1
InChIKeyWLTSXPNSQTZORG-UHFFFAOYSA-O
MW471.54 g/mol
LogP3.51
Rot. Bonds5

About [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate

[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (PubChem CID 87437856) has the molecular formula C27H27N4O4+ and a molecular weight of 471.54 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
PubChem CID87437856
Molecular FormulaC27H27N4O4+
Molecular Weight471.54 g/mol
Exact Mass471.20
IUPAC Name[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Oc3ccccc31)C2)Nc1cnccn1
InChIInChI=1S/C27H26N4O4/c32-25(30-24-15-28-11-12-29-24)17-31-13-9-18(10-14-31)23(16-31)35-27(33)26-19-5-1-3-7-21(19)34-22-8-4-2-6-20(22)26/h1-8,11-12,15,18,23,26H,9-10,13-14,16-17H2/p+1
InChIKeyWLTSXPNSQTZORG-UHFFFAOYSA-O
XLogP3.51
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate (CID 87437856) is [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Oc3ccccc31)C2)Nc1cnccn1.
What is the InChIKey of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
The InChIKey is WLTSXPNSQTZORG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N4O4/c32-25(30-24-15-28-11-12-29-24)17-31-13-9-18(10-14-31)23(16-31)35-27(33)26-19-5-1-3-7-21(19)34-22-8-4-2-6-20(22)26/h1-8,11-12,15,18,23,26H,9-10,13-14,16-17H2/p+1.
What are the key properties of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate?
[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 87437856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).