6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C20H20Br2N2 — CID 15517995

IUPAC6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1
InChIInChI=1S/C20H20Br2N2/c1-12-8-14-2-3-15-10-16(21)11-24-20(15)19(18(14)17(22)9-12)13-4-6-23-7-5-13/h8-11,23H,2-7H2,1H3
InChIKeyPWSMUPQUVZGCPY-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.20
Rot. Bonds

About 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 15517995) has the molecular formula C20H20Br2N2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID15517995
Molecular FormulaC20H20Br2N2
Molecular Weight448.20 g/mol
Exact Mass446.00
IUPAC Name6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1
InChIInChI=1S/C20H20Br2N2/c1-12-8-14-2-3-15-10-16(21)11-24-20(15)19(18(14)17(22)9-12)13-4-6-23-7-5-13/h8-11,23H,2-7H2,1H3
InChIKeyPWSMUPQUVZGCPY-UHFFFAOYSA-N
XLogP5.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 15517995) is 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Cc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1.
What is the InChIKey of 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is PWSMUPQUVZGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2/c1-12-8-14-2-3-15-10-16(21)11-24-20(15)19(18(14)17(22)9-12)13-4-6-23-7-5-13/h8-11,23H,2-7H2,1H3.
What are the key properties of 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 448.20 g/mol, XLogP of 5.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 15517995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).