[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate

C27H27N4O4+ — CID 87437379

IUPAC[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1cncnc1
InChIInChI=1S/C27H26N4O4/c32-25(30-19-13-28-17-29-14-19)16-31-11-9-18(10-12-31)24(15-31)35-26(33)27(34)22-7-3-1-5-20(22)21-6-2-4-8-23(21)27/h1-8,13-14,17-18,24,34H,9-12,15-16H2/p+1/t18?,24-,31?/m0/s1
InChIKeyPVKJZEFWXZMKPY-MNGALIJQSA-O
MW471.54 g/mol
LogP2.48
Rot. Bonds5

About [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate

[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 87437379) has the molecular formula C27H27N4O4+ and a molecular weight of 471.54 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID87437379
Molecular FormulaC27H27N4O4+
Molecular Weight471.54 g/mol
Exact Mass471.20
IUPAC Name[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1cncnc1
InChIInChI=1S/C27H26N4O4/c32-25(30-19-13-28-17-29-14-19)16-31-11-9-18(10-12-31)24(15-31)35-26(33)27(34)22-7-3-1-5-20(22)21-6-2-4-8-23(21)27/h1-8,13-14,17-18,24,34H,9-12,15-16H2/p+1/t18?,24-,31?/m0/s1
InChIKeyPVKJZEFWXZMKPY-MNGALIJQSA-O
XLogP2.48
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 87437686
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 11534076
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 11555666
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide
CID 87438118
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87437826
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
CID 87437543
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87198023
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87242824
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 44511727

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 87437379) is [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1cncnc1.
What is the InChIKey of [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is PVKJZEFWXZMKPY-MNGALIJQSA-O. The full InChI is InChI=1S/C27H26N4O4/c32-25(30-19-13-28-17-29-14-19)16-31-11-9-18(10-12-31)24(15-31)35-26(33)27(34)22-7-3-1-5-20(22)21-6-2-4-8-23(21)27/h1-8,13-14,17-18,24,34H,9-12,15-16H2/p+1/t18?,24-,31?/m0/s1.
What are the key properties of [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 87437379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).