[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate

C27H28N3O4+ — CID 72992458

IUPAC[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Cc3ccccc31)C2)Nc1ccon1
InChIInChI=1S/C27H27N3O4/c31-25(28-24-11-14-33-29-24)17-30-12-9-18(10-13-30)23(16-30)34-27(32)26-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)26/h1-8,11,14,18,23,26H,9-10,12-13,15-17H2/p+1
InChIKeyHXCMYDUVCXBUIV-UHFFFAOYSA-O
MW458.54 g/mol
LogP3.50
Rot. Bonds5

About [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate

[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (PubChem CID 72992458) has the molecular formula C27H28N3O4+ and a molecular weight of 458.54 g/mol. Its IUPAC name is [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.

Molecular Properties

Compound Name[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
PubChem CID72992458
Molecular FormulaC27H28N3O4+
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Cc3ccccc31)C2)Nc1ccon1
InChIInChI=1S/C27H27N3O4/c31-25(28-24-11-14-33-29-24)17-30-12-9-18(10-13-30)23(16-30)34-27(32)26-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)26/h1-8,11,14,18,23,26H,9-10,12-13,15-17H2/p+1
InChIKeyHXCMYDUVCXBUIV-UHFFFAOYSA-O
XLogP3.50
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The IUPAC name of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (CID 72992458) is [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.
What is the SMILES notation for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The canonical SMILES for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Cc3ccccc31)C2)Nc1ccon1.
What is the InChIKey of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The InChIKey is HXCMYDUVCXBUIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O4/c31-25(28-24-11-14-33-29-24)17-30-12-9-18(10-13-30)23(16-30)34-27(32)26-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)26/h1-8,11,14,18,23,26H,9-10,12-13,15-17H2/p+1.
What are the key properties of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is sourced from PubChem (CID 72992458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).