2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C28H36N4 — CID 10387882

IUPAC2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)=Cc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C28H36N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyWJCLFJBLCSSHIK-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.39
Rot. Bonds5

About 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10387882) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10387882
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)=Cc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C28H36N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyWJCLFJBLCSSHIK-UHFFFAOYSA-N
XLogP5.39
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10387882) is 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC(C)=Cc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2.
What is the InChIKey of 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is WJCLFJBLCSSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,16-19H,5-6,8,10-15H2,1-4H3.
What are the key properties of 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 428.62 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylprop-1-enyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).