13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C25H24ClN3 — CID 10408773

IUPAC13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H24ClN3/c26-22-5-6-23-21(16-22)4-3-20-2-1-11-28-25(20)24(23)19-9-14-29(15-10-19)17-18-7-12-27-13-8-18/h1-2,5-8,11-13,16H,3-4,9-10,14-15,17H2
InChIKeyDPLBHZUJBZSUAV-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.33
Rot. Bonds2

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

13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10408773) has the molecular formula C25H24ClN3 and a molecular weight of 401.94 g/mol. Its IUPAC name is 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10408773
Molecular FormulaC25H24ClN3
Molecular Weight401.94 g/mol
Exact Mass401.17
IUPAC Name13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H24ClN3/c26-22-5-6-23-21(16-22)4-3-20-2-1-11-28-25(20)24(23)19-9-14-29(15-10-19)17-18-7-12-27-13-8-18/h1-2,5-8,11-13,16H,3-4,9-10,14-15,17H2
InChIKeyDPLBHZUJBZSUAV-UHFFFAOYSA-N
XLogP5.33
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-[1-(pyridin-4-ylmethyl)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 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10408773) is 13-chloro-2-[1-(pyridin-4-ylmethyl)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 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is DPLBHZUJBZSUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3/c26-22-5-6-23-21(16-22)4-3-20-2-1-11-28-25(20)24(23)19-9-14-29(15-10-19)17-18-7-12-27-13-8-18/h1-2,5-8,11-13,16H,3-4,9-10,14-15,17H2.
What are the key properties of 13-chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(pyridin-4-ylmethyl)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 401.94 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(pyridin-4-ylmethyl)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 10408773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).