(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

C19H22N2O — CID 98042550

IUPAC(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
SMILESC/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O
InChIInChI=1S/C19H22N2O/c1-2-10-9-21-14-7-11(10)16-15(21)8-19(18(16)22)12-5-3-4-6-13(12)20-17(14)19/h2-6,11,14-18,20,22H,7-9H2,1H3/b10-2-/t11-,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyHEKXGHRRYWMPER-YYXQOZPVSA-N
MW294.40 g/mol
LogP2.13
Rot. Bonds

About (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol (PubChem CID 98042550) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol.

Molecular Properties

Compound Name(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
PubChem CID98042550
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
SMILESC/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O
InChIInChI=1S/C19H22N2O/c1-2-10-9-21-14-7-11(10)16-15(21)8-19(18(16)22)12-5-3-4-6-13(12)20-17(14)19/h2-6,11,14-18,20,22H,7-9H2,1H3/b10-2-/t11-,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyHEKXGHRRYWMPER-YYXQOZPVSA-N
XLogP2.13
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol with MolForge

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Related Compounds

(13Z)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-4,18-diol
CID 5378729
(9S,10S,12S,13E,17S,18R)-13-ethylidene-17-(hydroxymethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 11738843
(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
CID 162999296
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175
(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 14109800
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012
[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 171041803
[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 154809049
methyl (1R,9S,10R,12R,13E)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 135035311
methyl 13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 162980957

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The IUPAC name of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol (CID 98042550) is (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol.
What is the SMILES notation for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The canonical SMILES for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol is C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O.
What is the InChIKey of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The InChIKey is HEKXGHRRYWMPER-YYXQOZPVSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-10-9-21-14-7-11(10)16-15(21)8-19(18(16)22)12-5-3-4-6-13(12)20-17(14)19/h2-6,11,14-18,20,22H,7-9H2,1H3/b10-2-/t11-,14-,15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol has a molecular weight of 294.40 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol is sourced from PubChem (CID 98042550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).