(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

C18H25NO2 — CID 90673013

IUPAC(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC=CC[C@]12CCN(CC)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O
InChIInChI=1S/C18H25NO2/c1-4-8-18-9-10-19(5-2)16(17(18,3)21)11-13-6-7-14(20)12-15(13)18/h4,6-7,12,16,20-21H,1,5,8-11H2,2-3H3/t16-,17-,18+/m1/s1
InChIKeyRDLJUUFRETUETF-KURKYZTESA-N
MW287.40 g/mol
LogP2.61
Rot. Bonds3

About (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (PubChem CID 90673013) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.

Molecular Properties

Compound Name(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
PubChem CID90673013
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC=CC[C@]12CCN(CC)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O
InChIInChI=1S/C18H25NO2/c1-4-8-18-9-10-19(5-2)16(17(18,3)21)11-13-6-7-14(20)12-15(13)18/h4,6-7,12,16,20-21H,1,5,8-11H2,2-3H3/t16-,17-,18+/m1/s1
InChIKeyRDLJUUFRETUETF-KURKYZTESA-N
XLogP2.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The IUPAC name of (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (CID 90673013) is (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.
What is the SMILES notation for (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The canonical SMILES for (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is C=CC[C@]12CCN(CC)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O.
What is the InChIKey of (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The InChIKey is RDLJUUFRETUETF-KURKYZTESA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-8-18-9-10-19(5-2)16(17(18,3)21)11-13-6-7-14(20)12-15(13)18/h4,6-7,12,16,20-21H,1,5,8-11H2,2-3H3/t16-,17-,18+/m1/s1.
What are the key properties of (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol has a molecular weight of 287.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is sourced from PubChem (CID 90673013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).