6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

C24H33BrN2 — CID 142002719

IUPAC6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.CC.Cc1ccc2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1
InChIInChI=1S/C20H21BrN2.2C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;2*1-2/h2,5,10-12,22H,3-4,6-9H2,1H3;2*1-2H3
InChIKeyHBRKOKLOPMYKQX-UHFFFAOYSA-N
MW429.45 g/mol
LogP6.49
Rot. Bonds

About 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (PubChem CID 142002719) has the molecular formula C24H33BrN2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.

Molecular Properties

Compound Name6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
PubChem CID142002719
Molecular FormulaC24H33BrN2
Molecular Weight429.45 g/mol
Exact Mass428.18
IUPAC Name6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.CC.Cc1ccc2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1
InChIInChI=1S/C20H21BrN2.2C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;2*1-2/h2,5,10-12,22H,3-4,6-9H2,1H3;2*1-2H3
InChIKeyHBRKOKLOPMYKQX-UHFFFAOYSA-N
XLogP6.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The IUPAC name of 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (CID 142002719) is 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.
What is the SMILES notation for 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The canonical SMILES for 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is CC.CC.Cc1ccc2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1.
What is the InChIKey of 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The InChIKey is HBRKOKLOPMYKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2.2C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;2*1-2/h2,5,10-12,22H,3-4,6-9H2,1H3;2*1-2H3.
What are the key properties of 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane has a molecular weight of 429.45 g/mol, XLogP of 6.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is sourced from PubChem (CID 142002719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).