3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C23H27BrN4 — CID 10478334

IUPAC3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C23H27BrN4/c1-17-20(21-6-2-4-18-5-3-10-28(17)23(18)21)9-11-26-12-14-27(15-13-26)22-8-7-19(24)16-25-22/h2,4,6-8,16H,3,5,9-15H2,1H3
InChIKeyNOLOVJDDHPIMTG-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.42
Rot. Bonds4

About 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10478334) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10478334
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C23H27BrN4/c1-17-20(21-6-2-4-18-5-3-10-28(17)23(18)21)9-11-26-12-14-27(15-13-26)22-8-7-19(24)16-25-22/h2,4,6-8,16H,3,5,9-15H2,1H3
InChIKeyNOLOVJDDHPIMTG-UHFFFAOYSA-N
XLogP4.42
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.42
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 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10478334) is 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(CCN2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3.
What is the InChIKey of 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is NOLOVJDDHPIMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-17-20(21-6-2-4-18-5-3-10-28(17)23(18)21)9-11-26-12-14-27(15-13-26)22-8-7-19(24)16-25-22/h2,4,6-8,16H,3,5,9-15H2,1H3.
What are the key properties of 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 439.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10478334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).