12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C22H29N3 — CID 177184384

IUPAC12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESC=CC(=C)C(=C)CCCN1CCC2C(C1)c1cccc3c1N2CCN3
InChIInChI=1S/C22H29N3/c1-4-16(2)17(3)7-6-12-24-13-10-21-19(15-24)18-8-5-9-20-22(18)25(21)14-11-23-20/h4-5,8-9,19,21,23H,1-3,6-7,10-15H2
InChIKeyYSIVNTVBRDWPEI-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.17
Rot. Bonds6

About 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177184384) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID177184384
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESC=CC(=C)C(=C)CCCN1CCC2C(C1)c1cccc3c1N2CCN3
InChIInChI=1S/C22H29N3/c1-4-16(2)17(3)7-6-12-24-13-10-21-19(15-24)18-8-5-9-20-22(18)25(21)14-11-23-20/h4-5,8-9,19,21,23H,1-3,6-7,10-15H2
InChIKeyYSIVNTVBRDWPEI-UHFFFAOYSA-N
XLogP4.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
CID 69471166
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
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 22036799
4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208142
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
1-(4-fluorophenyl)-4-[(10R,15R)-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 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
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
(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208447
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293

Frequently Asked Questions

What is the IUPAC name of 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177184384) is 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is C=CC(=C)C(=C)CCCN1CCC2C(C1)c1cccc3c1N2CCN3.
What is the InChIKey of 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is YSIVNTVBRDWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-4-16(2)17(3)7-6-12-24-13-10-21-19(15-24)18-8-5-9-20-22(18)25(21)14-11-23-20/h4-5,8-9,19,21,23H,1-3,6-7,10-15H2.
What are the key properties of 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 335.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,5-dimethylidenehept-6-enyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177184384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).