[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C28H37N2O4+ — CID 159200812

IUPAC[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)on1
InChIInChI=1S/C28H37N2O4/c1-21-17-25(34-29-21)18-24(31)19-30-15-11-22(12-16-30)26(20-30)33-27(32)28(13-7-2-3-8-14-28)23-9-5-4-6-10-23/h4-6,9-10,17,22,26H,2-3,7-8,11-16,18-20H2,1H3/q+1/t22?,26-,30?/m0/s1
InChIKeyKPGMSRVGSUMSID-VOHYGNEJSA-N
MW465.61 g/mol
LogP4.54
Rot. Bonds7

About [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 159200812) has the molecular formula C28H37N2O4+ and a molecular weight of 465.61 g/mol. Its IUPAC name is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID159200812
Molecular FormulaC28H37N2O4+
Molecular Weight465.61 g/mol
Exact Mass465.27
IUPAC Name[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)on1
InChIInChI=1S/C28H37N2O4/c1-21-17-25(34-29-21)18-24(31)19-30-15-11-22(12-16-30)26(20-30)33-27(32)28(13-7-2-3-8-14-28)23-9-5-4-6-10-23/h4-6,9-10,17,22,26H,2-3,7-8,11-16,18-20H2,1H3/q+1/t22?,26-,30?/m0/s1
InChIKeyKPGMSRVGSUMSID-VOHYGNEJSA-N
XLogP4.54
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 159200812) is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is Cc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)on1.
What is the InChIKey of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is KPGMSRVGSUMSID-VOHYGNEJSA-N. The full InChI is InChI=1S/C28H37N2O4/c1-21-17-25(34-29-21)18-24(31)19-30-15-11-22(12-16-30)26(20-30)33-27(32)28(13-7-2-3-8-14-28)23-9-5-4-6-10-23/h4-6,9-10,17,22,26H,2-3,7-8,11-16,18-20H2,1H3/q+1/t22?,26-,30?/m0/s1.
What are the key properties of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 465.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 159200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).