ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene

C24H33N3O2 — CID 177177729

IUPACethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C17H23N3O2.C7H10/c1-3-22-17(21)19-8-7-14-13(11-19)12-5-4-6-15-16(12)20(14)10-9-18(15)2;1-4-6-7(3)5-2/h4-6,13-14H,3,7-11H2,1-2H3;4-6H,1-2H2,3H3/b;7-6-
InChIKeyNYAAYUKSLYJLLH-VDXOJYAPSA-N
MW395.55 g/mol
LogP4.58
Rot. Bonds3

About ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene

ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 177177729) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID177177729
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Nameethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C17H23N3O2.C7H10/c1-3-22-17(21)19-8-7-14-13(11-19)12-5-4-6-15-16(12)20(14)10-9-18(15)2;1-4-6-7(3)5-2/h4-6,13-14H,3,7-11H2,1-2H3;4-6H,1-2H2,3H3/b;7-6-
InChIKeyNYAAYUKSLYJLLH-VDXOJYAPSA-N
XLogP4.58
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene with MolForge

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Related Compounds

ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302621
ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 177128130
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22036775
ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
CID 174266114
4-methyl-12-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208268
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
CID 163920242
ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59317961
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 174266952
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene (CID 177177729) is ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.CCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCN3C.
What is the InChIKey of ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is NYAAYUKSLYJLLH-VDXOJYAPSA-N. The full InChI is InChI=1S/C17H23N3O2.C7H10/c1-3-22-17(21)19-8-7-14-13(11-19)12-5-4-6-15-16(12)20(14)10-9-18(15)2;1-4-6-7(3)5-2/h4-6,13-14H,3,7-11H2,1-2H3;4-6H,1-2H2,3H3/b;7-6-.
What are the key properties of ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene?
ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 395.55 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 177177729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).