(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

C19H22N2O2 — CID 5378729

IUPAC(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
SMILESC/C=C1\CN2C3CC45c6cc(O)ccc6NC4C2CC1C3C5O
InChIInChI=1S/C19H22N2O2/c1-2-9-8-21-14-6-11(9)16-15(21)7-19(18(16)23)12-5-10(22)3-4-13(12)20-17(14)19/h2-5,11,14-18,20,22-23H,6-8H2,1H3/b9-2+
InChIKeyQYUHNJGHFHGKPS-XNWCZRBMSA-N
MW310.40 g/mol
LogP1.84
Rot. Bonds

About (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

(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 (PubChem CID 5378729) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5378729
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(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
SMILESC/C=C1\CN2C3CC45c6cc(O)ccc6NC4C2CC1C3C5O
InChIInChI=1S/C19H22N2O2/c1-2-9-8-21-14-6-11(9)16-15(21)7-19(18(16)23)12-5-10(22)3-4-13(12)20-17(14)19/h2-5,11,14-18,20,22-23H,6-8H2,1H3/b9-2+
InChIKeyQYUHNJGHFHGKPS-XNWCZRBMSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
(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,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
(2'R,3R)-2'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-ol
CID 89082538
4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 78385261
(4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 5319437
methyl (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163074525

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1\CN2C3CC45c6cc(O)ccc6NC4C2CC1C3C5O.
What is the InChIKey of (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?
The InChIKey is QYUHNJGHFHGKPS-XNWCZRBMSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-9-8-21-14-6-11(9)16-15(21)7-19(18(16)23)12-5-10(22)3-4-13(12)20-17(14)19/h2-5,11,14-18,20,22-23H,6-8H2,1H3/b9-2+.
What are the key properties of (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?
(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 has a molecular weight of 310.40 g/mol, XLogP of 1.84, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5378729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).