(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

C18H22N2 — CID 101286225

IUPAC(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESC/C=C1\[C@@H]2CCN3CC[C@]4(c5ccccc5N[C@@H]4C2)[C@@H]13
InChIInChI=1S/C18H22N2/c1-2-13-12-7-9-20-10-8-18(17(13)20)14-5-3-4-6-15(14)19-16(18)11-12/h2-6,12,16-17,19H,7-11H2,1H3/b13-2+/t12-,16-,17-,18-/m1/s1
InChIKeyDSEPQHRHLTVWHD-HTWFZHFVSA-N
MW266.39 g/mol
LogP3.16
Rot. Bonds

About (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene

(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (PubChem CID 101286225) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
PubChem CID101286225
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
SMILESC/C=C1\[C@@H]2CCN3CC[C@]4(c5ccccc5N[C@@H]4C2)[C@@H]13
InChIInChI=1S/C18H22N2/c1-2-13-12-7-9-20-10-8-18(17(13)20)14-5-3-4-6-15(14)19-16(18)11-12/h2-6,12,16-17,19H,7-11H2,1H3/b13-2+/t12-,16-,17-,18-/m1/s1
InChIKeyDSEPQHRHLTVWHD-HTWFZHFVSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 162944163
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
(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
(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 139050168
(1S,9S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 10085201
(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
(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
2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
CID 162401005
1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 163040245
(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040

Frequently Asked Questions

What is the IUPAC name of (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The IUPAC name of (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene (CID 101286225) is (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The canonical SMILES for (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is C/C=C1\[C@@H]2CCN3CC[C@]4(c5ccccc5N[C@@H]4C2)[C@@H]13.
What is the InChIKey of (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
The InChIKey is DSEPQHRHLTVWHD-HTWFZHFVSA-N. The full InChI is InChI=1S/C18H22N2/c1-2-13-12-7-9-20-10-8-18(17(13)20)14-5-3-4-6-15(14)19-16(18)11-12/h2-6,12,16-17,19H,7-11H2,1H3/b13-2+/t12-,16-,17-,18-/m1/s1.
What are the key properties of (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene?
(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene has a molecular weight of 266.39 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene is sourced from PubChem (CID 101286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).