(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid

C18H27NO4 — CID 90677611

IUPAC(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.C[C@H]1C2Cc3ccc(O)cc3[C@@H]1CCN(C)C2
InChIInChI=1S/C15H21NO.C3H6O3/c1-10-12-7-11-3-4-13(17)8-15(11)14(10)5-6-16(2)9-12;1-2(4)3(5)6/h3-4,8,10,12,14,17H,5-7,9H2,1-2H3;2,4H,1H3,(H,5,6)/t10-,12?,14+;/m0./s1
InChIKeyQIZJRLQDIVBKKK-OCVFOAOLSA-N
MW321.42 g/mol
LogP2.07
Rot. Bonds1

About (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid

(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid (PubChem CID 90677611) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
PubChem CID90677611
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.C[C@H]1C2Cc3ccc(O)cc3[C@@H]1CCN(C)C2
InChIInChI=1S/C15H21NO.C3H6O3/c1-10-12-7-11-3-4-13(17)8-15(11)14(10)5-6-16(2)9-12;1-2(4)3(5)6/h3-4,8,10,12,14,17H,5-7,9H2,1-2H3;2,4H,1H3,(H,5,6)/t10-,12?,14+;/m0./s1
InChIKeyQIZJRLQDIVBKKK-OCVFOAOLSA-N
XLogP2.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The IUPAC name of (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid (CID 90677611) is (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid.
What is the SMILES notation for (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The canonical SMILES for (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid is CC(O)C(=O)O.C[C@H]1C2Cc3ccc(O)cc3[C@@H]1CCN(C)C2.
What is the InChIKey of (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The InChIKey is QIZJRLQDIVBKKK-OCVFOAOLSA-N. The full InChI is InChI=1S/C15H21NO.C3H6O3/c1-10-12-7-11-3-4-13(17)8-15(11)14(10)5-6-16(2)9-12;1-2(4)3(5)6/h3-4,8,10,12,14,17H,5-7,9H2,1-2H3;2,4H,1H3,(H,5,6)/t10-,12?,14+;/m0./s1.
What are the key properties of (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
(1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-11,14-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid is sourced from PubChem (CID 90677611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).