(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne

C17H17N — CID 170725191

IUPAC(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne
SMILESC=C/C1=C(\C=C/C)C#Cc2ccccc2CN1C
InChIInChI=1S/C17H17N/c1-4-8-15-12-11-14-9-6-7-10-16(14)13-18(3)17(15)5-2/h4-10H,2,13H2,1,3H3/b8-4-,17-15-
InChIKeyVPYXEFJTKMLXNZ-IWDCRIHLSA-N
MW235.33 g/mol
LogP3.50
Rot. Bonds2

About (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne

(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne (PubChem CID 170725191) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne.

Molecular Properties

Compound Name(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne
PubChem CID170725191
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne
SMILESC=C/C1=C(\C=C/C)C#Cc2ccccc2CN1C
InChIInChI=1S/C17H17N/c1-4-8-15-12-11-14-9-6-7-10-16(14)13-18(3)17(15)5-2/h4-10H,2,13H2,1,3H3/b8-4-,17-15-
InChIKeyVPYXEFJTKMLXNZ-IWDCRIHLSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne with MolForge

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Related Compounds

ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine
CID 177012631
azane;(3Z,5Z)-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocine
CID 142611226
(7Z)-8-ethenyl-9-methyl-3-propan-2-yl-7-[(Z)-prop-1-enyl]-3,4,5,9-tetrazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),7,11,13-pentaene
CID 156808003
(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
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
(7Z)-7,8-bis(ethenyl)-9-methyl-4,5,9-triaza-3-azanidatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,7,11,13-hexaene;tungsten
CID 177166592
2-ethenyl-1,4-diphenyl-3-[(Z)-prop-1-enyl]quinoxaline
CID 142288460
8-amino-5-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazepin-3-one
CID 164598410
(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-ethenyl-3-[(Z)-prop-1-enyl]-1H-indene
CID 58975510

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne?
The IUPAC name of (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) is (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne.
What is the SMILES notation for (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne?
The canonical SMILES for (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne is C=C/C1=C(\C=C/C)C#Cc2ccccc2CN1C.
What is the InChIKey of (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne?
The InChIKey is VPYXEFJTKMLXNZ-IWDCRIHLSA-N. The full InChI is InChI=1S/C17H17N/c1-4-8-15-12-11-14-9-6-7-10-16(14)13-18(3)17(15)5-2/h4-10H,2,13H2,1,3H3/b8-4-,17-15-.
What are the key properties of (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne?
(4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne has a molecular weight of 235.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-3-azabicyclo[6.4.0]dodeca-1(12),4,8,10-tetraen-6-yne is sourced from PubChem (CID 170725191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).