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

C26H31ClN2 — CID 155556183

IUPAC13-chloro-2-[1-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H31ClN2/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)18-19-5-2-1-3-6-19/h4,7,10-11,14,17,19H,1-3,5-6,8-9,12-13,15-16,18H2
InChIKeyPEPNEROFUKNVQJ-UHFFFAOYSA-N
MW407.00 g/mol
LogP6.31
Rot. Bonds2

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

13-chloro-2-[1-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 155556183) has the molecular formula C26H31ClN2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 13-chloro-2-[1-(cyclohexylmethyl)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-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID155556183
Molecular FormulaC26H31ClN2
Molecular Weight407.00 g/mol
Exact Mass406.22
IUPAC Name13-chloro-2-[1-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H31ClN2/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)18-19-5-2-1-3-6-19/h4,7,10-11,14,17,19H,1-3,5-6,8-9,12-13,15-16,18H2
InChIKeyPEPNEROFUKNVQJ-UHFFFAOYSA-N
XLogP6.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.00
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-chloro-2-[1-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 155556183) is 13-chloro-2-[1-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)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(CC2CCCCC2)CC1.
What is the InChIKey of 13-chloro-2-[1-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is PEPNEROFUKNVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)18-19-5-2-1-3-6-19/h4,7,10-11,14,17,19H,1-3,5-6,8-9,12-13,15-16,18H2.
What are the key properties of 13-chloro-2-[1-(cyclohexylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(cyclohexylmethyl)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 407.00 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(cyclohexylmethyl)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 155556183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).