2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C25H23BrClN3 — CID 10435300

IUPAC2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C25H23BrClN3/c26-21-12-17(14-28-15-21)16-30-10-7-18(8-11-30)24-23-6-5-22(27)13-20(23)4-3-19-2-1-9-29-25(19)24/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2
InChIKeyKURYPMVCSCLKPM-UHFFFAOYSA-N
MW480.84 g/mol
LogP6.09
Rot. Bonds2

About 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10435300) has the molecular formula C25H23BrClN3 and a molecular weight of 480.84 g/mol. Its IUPAC name is 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10435300
Molecular FormulaC25H23BrClN3
Molecular Weight480.84 g/mol
Exact Mass479.08
IUPAC Name2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C25H23BrClN3/c26-21-12-17(14-28-15-21)16-30-10-7-18(8-11-30)24-23-6-5-22(27)13-20(23)4-3-19-2-1-9-29-25(19)24/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2
InChIKeyKURYPMVCSCLKPM-UHFFFAOYSA-N
XLogP6.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.84
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-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 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10435300) is 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(Br)c2)CC1.
What is the InChIKey of 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is KURYPMVCSCLKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3/c26-21-12-17(14-28-15-21)16-30-10-7-18(8-11-30)24-23-6-5-22(27)13-20(23)4-3-19-2-1-9-29-25(19)24/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2.
What are the key properties of 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 480.84 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 10435300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).