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

C25H24ClN3 — CID 89474811

IUPAC13-chloro-2-[1-(pyridin-2-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(Cc2ccccn2)CC1
InChIInChI=1S/C25H24ClN3/c26-21-8-9-23-20(16-21)7-6-19-4-3-13-28-25(19)24(23)18-10-14-29(15-11-18)17-22-5-1-2-12-27-22/h1-5,8-9,12-13,16H,6-7,10-11,14-15,17H2
InChIKeyUOWDGRXBJGRHBI-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.33
Rot. Bonds2

About 13-chloro-2-[1-(pyridin-2-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-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 89474811) has the molecular formula C25H24ClN3 and a molecular weight of 401.94 g/mol. Its IUPAC name is 13-chloro-2-[1-(pyridin-2-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-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID89474811
Molecular FormulaC25H24ClN3
Molecular Weight401.94 g/mol
Exact Mass401.17
IUPAC Name13-chloro-2-[1-(pyridin-2-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(Cc2ccccn2)CC1
InChIInChI=1S/C25H24ClN3/c26-21-8-9-23-20(16-21)7-6-19-4-3-13-28-25(19)24(23)18-10-14-29(15-11-18)17-22-5-1-2-12-27-22/h1-5,8-9,12-13,16H,6-7,10-11,14-15,17H2
InChIKeyUOWDGRXBJGRHBI-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-2-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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Related Compounds

Loratadine
CID 3957
(+-)-Chlorpheniramine
CID 2725
Desloratadine
CID 124087
Dexchlorpheniramine
CID 33036
Azatadine
CID 19861
Rupatadine
CID 133017
Sch 37370
CID 60680
Sch 40338
CID 9950564
(-)-Chlorpheniramine
CID 716121
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
(11S)-8-Chloro-11-[1-(methylsulfonyl)piperidin-4-YL]-6-piperazin-1-YL-11H-benzo[5,6]cyclohepta[1,2-B]pyridine
CID 9547909
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(pyridin-2-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-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 89474811) is 13-chloro-2-[1-(pyridin-2-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-2-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-2-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(Cc2ccccn2)CC1.
What is the InChIKey of 13-chloro-2-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is UOWDGRXBJGRHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3/c26-21-8-9-23-20(16-21)7-6-19-4-3-13-28-25(19)24(23)18-10-14-29(15-11-18)17-22-5-1-2-12-27-22/h1-5,8-9,12-13,16H,6-7,10-11,14-15,17H2.
What are the key properties of 13-chloro-2-[1-(pyridin-2-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-2-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-2-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 89474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).