(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene

C19H24N2O — CID 10063167

IUPAC(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene
SMILESC/C=C1/CN2CC[C@]34c5cccc(OC)c5N[C@H]3C[C@H]1C[C@H]24
InChIInChI=1S/C19H24N2O/c1-3-12-11-21-8-7-19-14-5-4-6-15(22-2)18(14)20-16(19)9-13(12)10-17(19)21/h3-6,13,16-17,20H,7-11H2,1-2H3/b12-3-/t13-,16-,17-,19-/m0/s1
InChIKeyAICUDXWZSNYXNE-PPBKKQFESA-N
MW296.41 g/mol
LogP3.17
Rot. Bonds1

About (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene

(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene (PubChem CID 10063167) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene
PubChem CID10063167
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene
SMILESC/C=C1/CN2CC[C@]34c5cccc(OC)c5N[C@H]3C[C@H]1C[C@H]24
InChIInChI=1S/C19H24N2O/c1-3-12-11-21-8-7-19-14-5-4-6-15(22-2)18(14)20-16(19)9-13(12)10-17(19)21/h3-6,13,16-17,20H,7-11H2,1-2H3/b12-3-/t13-,16-,17-,19-/m0/s1
InChIKeyAICUDXWZSNYXNE-PPBKKQFESA-N
XLogP3.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene?
The IUPAC name of (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene (CID 10063167) is (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene is C/C=C1/CN2CC[C@]34c5cccc(OC)c5N[C@H]3C[C@H]1C[C@H]24.
What is the InChIKey of (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene?
The InChIKey is AICUDXWZSNYXNE-PPBKKQFESA-N. The full InChI is InChI=1S/C19H24N2O/c1-3-12-11-21-8-7-19-14-5-4-6-15(22-2)18(14)20-16(19)9-13(12)10-17(19)21/h3-6,13,16-17,20H,7-11H2,1-2H3/b12-3-/t13-,16-,17-,19-/m0/s1.
What are the key properties of (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene?
(1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene has a molecular weight of 296.41 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene is sourced from PubChem (CID 10063167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).