3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid

C20H27NO4 — CID 157221540

IUPAC3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1ccc2c3c1[C@H]1CCC[C@H]1N3CCCC2
InChIInChI=1S/C20H27NO4/c22-18(23)9-11-24-12-13-25-17-8-7-14-4-1-2-10-21-16-6-3-5-15(16)19(17)20(14)21/h7-8,15-16H,1-6,9-13H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyDUQOMUOWQIEAGH-JKSUJKDBSA-N
MW345.44 g/mol
LogP3.35
Rot. Bonds7

About 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid

3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid (PubChem CID 157221540) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid
PubChem CID157221540
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1ccc2c3c1[C@H]1CCC[C@H]1N3CCCC2
InChIInChI=1S/C20H27NO4/c22-18(23)9-11-24-12-13-25-17-8-7-14-4-1-2-10-21-16-6-3-5-15(16)19(17)20(14)21/h7-8,15-16H,1-6,9-13H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyDUQOMUOWQIEAGH-JKSUJKDBSA-N
XLogP3.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid (CID 157221540) is 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid is O=C(O)CCOCCOc1ccc2c3c1[C@H]1CCC[C@H]1N3CCCC2.
What is the InChIKey of 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid?
The InChIKey is DUQOMUOWQIEAGH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27NO4/c22-18(23)9-11-24-12-13-25-17-8-7-14-4-1-2-10-21-16-6-3-5-15(16)19(17)20(14)21/h7-8,15-16H,1-6,9-13H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid?
3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(11R,15R)-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-trien-2-yl]oxy]ethoxy]propanoic acid is sourced from PubChem (CID 157221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).