2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C23H28N4 — CID 10383934

IUPAC2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccccn3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C23H28N4/c1-18-20(21-8-4-6-19-7-5-12-27(18)23(19)21)10-13-25-14-16-26(17-15-25)22-9-2-3-11-24-22/h2-4,6,8-9,11H,5,7,10,12-17H2,1H3
InChIKeyPXBYABMFCXENFV-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10383934) has the molecular formula C23H28N4 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10383934
Molecular FormulaC23H28N4
Molecular Weight360.50 g/mol
Exact Mass360.23
IUPAC Name2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccccn3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C23H28N4/c1-18-20(21-8-4-6-19-7-5-12-27(18)23(19)21)10-13-25-14-16-26(17-15-25)22-9-2-3-11-24-22/h2-4,6,8-9,11H,5,7,10,12-17H2,1H3
InChIKeyPXBYABMFCXENFV-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

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-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10383934) is 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-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-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(CCN2CCN(c3ccccn3)CC2)c2cccc3c2n1CCC3.
What is the InChIKey of 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is PXBYABMFCXENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-18-20(21-8-4-6-19-7-5-12-27(18)23(19)21)10-13-25-14-16-26(17-15-25)22-9-2-3-11-24-22/h2-4,6,8-9,11H,5,7,10,12-17H2,1H3.
What are the key properties of 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-[2-(4-pyridin-2-ylpiperazin-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 2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).