6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene

C20H23N — CID 90819050

IUPAC6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
SMILESC/C1=N/C2=CC(C=CCC2)C(CC2=C=CC=CC=C2)CC1
InChIInChI=1S/C20H23N/c1-16-12-13-19(14-17-8-4-2-3-5-9-17)18-10-6-7-11-20(15-18)21-16/h2-6,8,10,15,18-19H,7,11-14H2,1H3/b21-16-
InChIKeyGNCUWXXQKFWMGA-PGMHBOJBSA-N
MW277.41 g/mol
LogP5.30
Rot. Bonds2

About 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene

6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene (PubChem CID 90819050) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene.

Molecular Properties

Compound Name6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
PubChem CID90819050
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
SMILESC/C1=N/C2=CC(C=CCC2)C(CC2=C=CC=CC=C2)CC1
InChIInChI=1S/C20H23N/c1-16-12-13-19(14-17-8-4-2-3-5-9-17)18-10-6-7-11-20(15-18)21-16/h2-6,8,10,15,18-19H,7,11-14H2,1H3/b21-16-
InChIKeyGNCUWXXQKFWMGA-PGMHBOJBSA-N
XLogP5.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine
CID 89431640
4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
CID 91595142
(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine
CID 123154368
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
CID 123346363
N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine
CID 123627613
(2R,3Z,13Z)-3-ethylidene-11-methyl-15-methylidene-10-azatricyclo[7.6.0.02,8]pentadeca-4,6,8,10,13-pentaene
CID 126630598
(E)-5-cyclopenta-1,3-dien-1-yl-N-[(2Z,7Z)-5-ethenyl-4,6-dimethylnona-2,7-dien-3-yl]hept-5-en-2-imine
CID 126661368
(Z,5E)-5-ethylidene-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-8-methylnon-2-en-4-imine
CID 129215166
2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine
CID 129305873
3-Methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine
CID 130217036

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene?
The IUPAC name of 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene (CID 90819050) is 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene.
What is the SMILES notation for 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene?
The canonical SMILES for 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene is C/C1=N/C2=CC(C=CCC2)C(CC2=C=CC=CC=C2)CC1.
What is the InChIKey of 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene?
The InChIKey is GNCUWXXQKFWMGA-PGMHBOJBSA-N. The full InChI is InChI=1S/C20H23N/c1-16-12-13-19(14-17-8-4-2-3-5-9-17)18-10-6-7-11-20(15-18)21-16/h2-6,8,10,15,18-19H,7,11-14H2,1H3/b21-16-.
What are the key properties of 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene?
6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene has a molecular weight of 277.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene is sourced from PubChem (CID 90819050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).