(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane

C18H23N — CID 162736255

IUPAC(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane
SMILESC/C=C\C1=C(/C)C#Cc2ccccc2N(C)C1.CC
InChIInChI=1S/C16H17N.C2H6/c1-4-7-15-12-17(3)16-9-6-5-8-14(16)11-10-13(15)2;1-2/h4-9H,12H2,1-3H3;1-2H3/b7-4-,15-13-;
InChIKeyFTZDWTSWLOHSKD-IPKWHLLTSA-N
MW253.39 g/mol
LogP4.41
Rot. Bonds1

About (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane

(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane (PubChem CID 162736255) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane.

Molecular Properties

Compound Name(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane
PubChem CID162736255
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane
SMILESC/C=C\C1=C(/C)C#Cc2ccccc2N(C)C1.CC
InChIInChI=1S/C16H17N.C2H6/c1-4-7-15-12-17(3)16-9-6-5-8-14(16)11-10-13(15)2;1-2/h4-9H,12H2,1-3H3;1-2H3/b7-4-,15-13-;
InChIKeyFTZDWTSWLOHSKD-IPKWHLLTSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane with MolForge

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Related Compounds

2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
CID 135200215
(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne
CID 170725191
(2,5-dioxopyrrolidin-1-yl) formate;1-[(4Z)-5-ethenyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yn-2-yl]butan-1-one
CID 177174458
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 139373276
ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
CID 167556352
2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 166999220
(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]but-2-enamide
CID 163596413
2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 167663934
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
1-methyl-2H-indol-3-one
CID 10125067
5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
CID 168919536

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane?
The IUPAC name of (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane (CID 162736255) is (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane.
What is the SMILES notation for (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane?
The canonical SMILES for (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane is C/C=C\C1=C(/C)C#Cc2ccccc2N(C)C1.CC.
What is the InChIKey of (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane?
The InChIKey is FTZDWTSWLOHSKD-IPKWHLLTSA-N. The full InChI is InChI=1S/C16H17N.C2H6/c1-4-7-15-12-17(3)16-9-6-5-8-14(16)11-10-13(15)2;1-2/h4-9H,12H2,1-3H3;1-2H3/b7-4-,15-13-;.
What are the key properties of (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane?
(4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane has a molecular weight of 253.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,5-dimethyl-4-[(Z)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne;ethane is sourced from PubChem (CID 162736255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).