ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate

C23H27NO3 — CID 90674006

IUPACethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate
SMILESCCOC(=O)CCN1CCC2(c3ccccc3)CC1Cc1ccc(O)cc12
InChIInChI=1S/C23H27NO3/c1-2-27-22(26)10-12-24-13-11-23(18-6-4-3-5-7-18)16-19(24)14-17-8-9-20(25)15-21(17)23/h3-9,15,19,25H,2,10-14,16H2,1H3
InChIKeyIROPFOGSPUMRBG-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.65
Rot. Bonds5

About ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate

ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate (PubChem CID 90674006) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate
PubChem CID90674006
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate
SMILESCCOC(=O)CCN1CCC2(c3ccccc3)CC1Cc1ccc(O)cc12
InChIInChI=1S/C23H27NO3/c1-2-27-22(26)10-12-24-13-11-23(18-6-4-3-5-7-18)16-19(24)14-17-8-9-20(25)15-21(17)23/h3-9,15,19,25H,2,10-14,16H2,1H3
InChIKeyIROPFOGSPUMRBG-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate (CID 90674006) is ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate is CCOC(=O)CCN1CCC2(c3ccccc3)CC1Cc1ccc(O)cc12.
What is the InChIKey of ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate?
The InChIKey is IROPFOGSPUMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-27-22(26)10-12-24-13-11-23(18-6-4-3-5-7-18)16-19(24)14-17-8-9-20(25)15-21(17)23/h3-9,15,19,25H,2,10-14,16H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate?
ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate has a molecular weight of 365.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate is sourced from PubChem (CID 90674006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).