1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone

C26H23BrClN3O — CID 10744252

IUPAC1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C26H23BrClN3O/c27-21-13-20-4-3-19-14-22(28)5-6-23(19)25(26(20)30-16-21)18-7-10-31(11-8-18)24(32)12-17-2-1-9-29-15-17/h1-2,5-6,9,13-16H,3-4,7-8,10-12H2
InChIKeyVEUVTUXBZCCPJW-UHFFFAOYSA-N
MW508.85 g/mol
LogP5.66
Rot. Bonds2

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 10744252) has the molecular formula C26H23BrClN3O and a molecular weight of 508.85 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID10744252
Molecular FormulaC26H23BrClN3O
Molecular Weight508.85 g/mol
Exact Mass507.07
IUPAC Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C26H23BrClN3O/c27-21-13-20-4-3-19-14-22(28)5-6-23(19)25(26(20)30-16-21)18-7-10-31(11-8-18)24(32)12-17-2-1-9-29-15-17/h1-2,5-6,9,13-16H,3-4,7-8,10-12H2
InChIKeyVEUVTUXBZCCPJW-UHFFFAOYSA-N
XLogP5.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone (CID 10744252) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is VEUVTUXBZCCPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O/c27-21-13-20-4-3-19-14-22(28)5-6-23(19)25(26(20)30-16-21)18-7-10-31(11-8-18)24(32)12-17-2-1-9-29-15-17/h1-2,5-6,9,13-16H,3-4,7-8,10-12H2.
What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 508.85 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 10744252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).