(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid

C18H27NO4 — CID 3042089

IUPAC(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CN1CC[C@]2(C)C[C@@H](Cc3ccc(O)cc32)C1
InChIInChI=1S/C15H21NO.C3H6O3/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15;1-2(4)3(5)6/h3-4,8,11,17H,5-7,9-10H2,1-2H3;2,4H,1H3,(H,5,6)/t11-,15-;/m1./s1
InChIKeyQERMDCXRAIOCCO-GPKQSYPGSA-N
MW321.42 g/mol
LogP2.00
Rot. Bonds1

About (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid

(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid (PubChem CID 3042089) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
PubChem CID3042089
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CN1CC[C@]2(C)C[C@@H](Cc3ccc(O)cc32)C1
InChIInChI=1S/C15H21NO.C3H6O3/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15;1-2(4)3(5)6/h3-4,8,11,17H,5-7,9-10H2,1-2H3;2,4H,1H3,(H,5,6)/t11-,15-;/m1./s1
InChIKeyQERMDCXRAIOCCO-GPKQSYPGSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The IUPAC name of (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid (CID 3042089) is (1S,9S)-1,11-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 (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The canonical SMILES for (1S,9S)-1,11-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.CN1CC[C@]2(C)C[C@@H](Cc3ccc(O)cc32)C1.
What is the InChIKey of (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
The InChIKey is QERMDCXRAIOCCO-GPKQSYPGSA-N. The full InChI is InChI=1S/C15H21NO.C3H6O3/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15;1-2(4)3(5)6/h3-4,8,11,17H,5-7,9-10H2,1-2H3;2,4H,1H3,(H,5,6)/t11-,15-;/m1./s1.
What are the key properties of (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid?
(1S,9S)-1,11-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 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;2-hydroxypropanoic acid is sourced from PubChem (CID 3042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).