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

C23H28N4 — CID 11726062

IUPAC3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3cn4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C23H28N4/c1-18-7-9-24-22(16-18)26-14-12-25(13-15-26)11-8-20-17-27-10-3-5-19-4-2-6-21(20)23(19)27/h2,4,6-7,9,16-17H,3,5,8,10-15H2,1H3
InChIKeyRKPXLGJPQYDDTN-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.66
Rot. Bonds4

About 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

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 11726062) has the molecular formula C23H28N4 and a molecular weight of 360.50 g/mol. Its IUPAC name is 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 Name3-[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 CID11726062
Molecular FormulaC23H28N4
Molecular Weight360.50 g/mol
Exact Mass360.23
IUPAC Name3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3cn4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C23H28N4/c1-18-7-9-24-22(16-18)26-14-12-25(13-15-26)11-8-20-17-27-10-3-5-19-4-2-6-21(20)23(19)27/h2,4,6-7,9,16-17H,3,5,8,10-15H2,1H3
InChIKeyRKPXLGJPQYDDTN-UHFFFAOYSA-N
XLogP3.66
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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 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 11726062) is 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 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 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 Cc1ccnc(N2CCN(CCc3cn4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 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 RKPXLGJPQYDDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-18-7-9-24-22(16-18)26-14-12-25(13-15-26)11-8-20-17-27-10-3-5-19-4-2-6-21(20)23(19)27/h2,4,6-7,9,16-17H,3,5,8,10-15H2,1H3.
What are the key properties of 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?
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 360.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11726062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).