4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C25H33N3 — CID 66492613

IUPAC4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1CC(C)CN(c2nc(-c3ccccc3)c3c(n2)C2(C)CCC3C2(C)C)C1
InChIInChI=1S/C25H33N3/c1-16-13-17(2)15-28(14-16)23-26-21(18-9-7-6-8-10-18)20-19-11-12-25(5,22(20)27-23)24(19,3)4/h6-10,16-17,19H,11-15H2,1-5H3
InChIKeyBJXXTKIJSDPOSZ-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.80
Rot. Bonds2

About 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 66492613) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID66492613
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1CC(C)CN(c2nc(-c3ccccc3)c3c(n2)C2(C)CCC3C2(C)C)C1
InChIInChI=1S/C25H33N3/c1-16-13-17(2)15-28(14-16)23-26-21(18-9-7-6-8-10-18)20-19-11-12-25(5,22(20)27-23)24(19,3)4/h6-10,16-17,19H,11-15H2,1-5H3
InChIKeyBJXXTKIJSDPOSZ-UHFFFAOYSA-N
XLogP5.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

1,11,11-trimethyl-6-(2-methylphenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-amine
CID 150532815
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinazoline
CID 29157830
(1R,7S)-1,10,10-trimethyl-5-[6-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-2-pyridinyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 177485125
(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one
CID 101085764
6-(3,5-dimethylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
CID 115915195
16,19,19-trimethyl-10,12,14-triazapentacyclo[14.2.1.02,15.03,11.04,9]nonadeca-2,4,6,8,11,14-hexaen-13-one
CID 136744085
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide
CID 159403678
2-(3-methylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
CID 62765746
1,10,10-trimethyl-5-naphthalen-1-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 140903797
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
2-(azetidin-1-yl)-7-methyl-4-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 167207197

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 66492613) is 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1CC(C)CN(c2nc(-c3ccccc3)c3c(n2)C2(C)CCC3C2(C)C)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is BJXXTKIJSDPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3/c1-16-13-17(2)15-28(14-16)23-26-21(18-9-7-6-8-10-18)20-19-11-12-25(5,22(20)27-23)24(19,3)4/h6-10,16-17,19H,11-15H2,1-5H3.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 375.56 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-1,11,11-trimethyl-6-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 66492613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).