calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

C50H52CaN2O8 — CID 175670507

IUPACcalcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.CC#C[C@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.[Ca+2]
InChIInChI=1S/2C25H27NO4.Ca/c2*1-2-4-21(12-25(27)28)20-7-9-22(10-8-20)29-17-19-6-3-5-18(11-19)14-26-15-23-13-24(16-26)30-23;/h2*3,5-11,21,23-24H,12-17H2,1H3,(H,27,28);/q;;+2/p-2/t2*21-,23?,24?;/m10./s1
InChIKeyMIHKALXSIRBOKN-YNYJSAJESA-L
MW849.05 g/mol
LogP4.59
Rot. Bonds16

About calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 175670507) has the molecular formula C50H52CaN2O8 and a molecular weight of 849.05 g/mol. Its IUPAC name is calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namecalcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
PubChem CID175670507
Molecular FormulaC50H52CaN2O8
Molecular Weight849.05 g/mol
Exact Mass848.33
IUPAC Namecalcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.CC#C[C@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.[Ca+2]
InChIInChI=1S/2C25H27NO4.Ca/c2*1-2-4-21(12-25(27)28)20-7-9-22(10-8-20)29-17-19-6-3-5-18(11-19)14-26-15-23-13-24(16-26)30-23;/h2*3,5-11,21,23-24H,12-17H2,1H3,(H,27,28);/q;;+2/p-2/t2*21-,23?,24?;/m10./s1
InChIKeyMIHKALXSIRBOKN-YNYJSAJESA-L
XLogP4.59
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.05
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (CID 175670507) is calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.CC#C[C@H](CC(=O)[O-])c1ccc(OCc2cccc(CN3CC4CC(C3)O4)c2)cc1.[Ca+2].
What is the InChIKey of calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is MIHKALXSIRBOKN-YNYJSAJESA-L. The full InChI is InChI=1S/2C25H27NO4.Ca/c2*1-2-4-21(12-25(27)28)20-7-9-22(10-8-20)29-17-19-6-3-5-18(11-19)14-26-15-23-13-24(16-26)30-23;/h2*3,5-11,21,23-24H,12-17H2,1H3,(H,27,28);/q;;+2/p-2/t2*21-,23?,24?;/m10./s1.
What are the key properties of calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 849.05 g/mol, XLogP of 4.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3R)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;(3S)-3-[4-[[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 175670507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).