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

C22H31N3S — CID 177208268

IUPAC4-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
SMILESC=C/C=C(/CCCN1CCC2C(C1)c1cccc3c1N2CCN3C)SC
InChIInChI=1S/C22H31N3S/c1-4-7-17(26-3)8-6-12-24-13-11-20-19(16-24)18-9-5-10-21-22(18)25(20)15-14-23(21)2/h4-5,7,9-10,19-20H,1,6,8,11-16H2,2-3H3/b17-7-
InChIKeyFTIXFYFOSYPKAO-IDUWFGFVSA-N
MW369.58 g/mol
LogP4.33
Rot. Bonds6

About 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

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 (PubChem CID 177208268) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177208268
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC Name4-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
SMILESC=C/C=C(/CCCN1CCC2C(C1)c1cccc3c1N2CCN3C)SC
InChIInChI=1S/C22H31N3S/c1-4-7-17(26-3)8-6-12-24-13-11-20-19(16-24)18-9-5-10-21-22(18)25(20)15-14-23(21)2/h4-5,7,9-10,19-20H,1,6,8,11-16H2,2-3H3/b17-7-
InChIKeyFTIXFYFOSYPKAO-IDUWFGFVSA-N
XLogP4.33
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(/CCCN1CCC2C(C1)c1cccc3c1N2CCN3C)SC.
What is the InChIKey of 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?
The InChIKey is FTIXFYFOSYPKAO-IDUWFGFVSA-N. The full InChI is InChI=1S/C22H31N3S/c1-4-7-17(26-3)8-6-12-24-13-11-20-19(16-24)18-9-5-10-21-22(18)25(20)15-14-23(21)2/h4-5,7,9-10,19-20H,1,6,8,11-16H2,2-3H3/b17-7-.
What are the key properties of 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?
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 has a molecular weight of 369.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).