ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate

C22H27N2O2+ — CID 6975879

IUPACethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3CCCC[NH+]3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-26-22(25)18-11-13-19(14-12-18)24-16-20-10-6-7-15-23(20)21(24)17-8-4-3-5-9-17/h3-5,8-9,11-14,20-21H,2,6-7,10,15-16H2,1H3/p+1/t20-,21-/m0/s1
InChIKeyIUKCBZVVAUOCOM-SFTDATJTSA-O
MW351.47 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate

ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate (PubChem CID 6975879) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate
PubChem CID6975879
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Nameethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3CCCC[NH+]3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-26-22(25)18-11-13-19(14-12-18)24-16-20-10-6-7-15-23(20)21(24)17-8-4-3-5-9-17/h3-5,8-9,11-14,20-21H,2,6-7,10,15-16H2,1H3/p+1/t20-,21-/m0/s1
InChIKeyIUKCBZVVAUOCOM-SFTDATJTSA-O
XLogP2.82
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate?
The IUPAC name of ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate (CID 6975879) is ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate is CCOC(=O)c1ccc(N2C[C@@H]3CCCC[NH+]3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate?
The InChIKey is IUKCBZVVAUOCOM-SFTDATJTSA-O. The full InChI is InChI=1S/C22H26N2O2/c1-2-26-22(25)18-11-13-19(14-12-18)24-16-20-10-6-7-15-23(20)21(24)17-8-4-3-5-9-17/h3-5,8-9,11-14,20-21H,2,6-7,10,15-16H2,1H3/p+1/t20-,21-/m0/s1.
What are the key properties of ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate?
ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate has a molecular weight of 351.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,8aS)-3-phenyl-1,3,4,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium-2-yl]benzoate is sourced from PubChem (CID 6975879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).