7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C26H32N2 — CID 134407595

IUPAC7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESC=C(C)Cc1c(C)c2c3c(cc(CCC)n3CCN2C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H32N2/c1-7-8-21-16-23-24(20-11-9-18(4)10-12-20)22(15-17(2)3)19(5)25-26(23)28(21)14-13-27(25)6/h9-12,16H,2,7-8,13-15H2,1,3-6H3
InChIKeySSGLAMVZLKYPHP-UHFFFAOYSA-N
MW372.56 g/mol
LogP6.45
Rot. Bonds5

About 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 134407595) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID134407595
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESC=C(C)Cc1c(C)c2c3c(cc(CCC)n3CCN2C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H32N2/c1-7-8-21-16-23-24(20-11-9-18(4)10-12-20)22(15-17(2)3)19(5)25-26(23)28(21)14-13-27(25)6/h9-12,16H,2,7-8,13-15H2,1,3-6H3
InChIKeySSGLAMVZLKYPHP-UHFFFAOYSA-N
XLogP6.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Related Compounds

1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
CID 134407357
methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197093
2-[7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 144960017
2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407396
2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197202
2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197230
1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 144960055
11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene
CID 145197382
2-[9-[2-(cyclopropylamino)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407452
6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 134407268
methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
CID 145197086
6-ethyl-2,7,9,11,11-pentamethyl-5-(4-propylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 134407599

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 134407595) is 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is C=C(C)Cc1c(C)c2c3c(cc(CCC)n3CCN2C)c1-c1ccc(C)cc1.
What is the InChIKey of 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is SSGLAMVZLKYPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2/c1-7-8-21-16-23-24(20-11-9-18(4)10-12-20)22(15-17(2)3)19(5)25-26(23)28(21)14-13-27(25)6/h9-12,16H,2,7-8,13-15H2,1,3-6H3.
What are the key properties of 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 372.56 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 134407595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).