13-chloro-6-methyl-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

C26H26ClN3 — CID 19933876

IUPAC13-chloro-6-methyl-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
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26ClN3/c1-18-14-22-3-2-21-15-23(27)4-5-24(21)25(26(22)29-16-18)20-8-12-30(13-9-20)17-19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13,17H2,1H3
InChIKeyRJGKMTRQPVOBFJ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.63
Rot. Bonds2

About 13-chloro-6-methyl-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-6-methyl-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 19933876) has the molecular formula C26H26ClN3 and a molecular weight of 415.97 g/mol. Its IUPAC name is 13-chloro-6-methyl-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-6-methyl-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 CID19933876
Molecular FormulaC26H26ClN3
Molecular Weight415.97 g/mol
Exact Mass415.18
IUPAC Name13-chloro-6-methyl-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
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26ClN3/c1-18-14-22-3-2-21-15-23(27)4-5-24(21)25(26(22)29-16-18)20-8-12-30(13-9-20)17-19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13,17H2,1H3
InChIKeyRJGKMTRQPVOBFJ-UHFFFAOYSA-N
XLogP5.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-6-methyl-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-6-methyl-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-6-methyl-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 19933876) is 13-chloro-6-methyl-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-6-methyl-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-6-methyl-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 Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 13-chloro-6-methyl-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 RJGKMTRQPVOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3/c1-18-14-22-3-2-21-15-23(27)4-5-24(21)25(26(22)29-16-18)20-8-12-30(13-9-20)17-19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13,17H2,1H3.
What are the key properties of 13-chloro-6-methyl-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-6-methyl-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 415.97 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6-methyl-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 19933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).