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

C26H27Cl2N3 — CID 45261073

IUPAC13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
SMILESCl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C26H26ClN3.ClH/c27-23-7-8-24-22(17-23)6-5-21-4-2-13-29-26(21)25(24)20-10-15-30(16-11-20)14-9-19-3-1-12-28-18-19;/h1-4,7-8,12-13,17-18H,5-6,9-11,14-16H2;1H
InChIKeyZGYYJJRHWSTMDX-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.79
Rot. Bonds3

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

13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride (PubChem CID 45261073) has the molecular formula C26H27Cl2N3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride.

Molecular Properties

Compound Name13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
PubChem CID45261073
Molecular FormulaC26H27Cl2N3
Molecular Weight452.43 g/mol
Exact Mass451.16
IUPAC Name13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
SMILESCl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C26H26ClN3.ClH/c27-23-7-8-24-22(17-23)6-5-21-4-2-13-29-26(21)25(24)20-10-15-30(16-11-20)14-9-19-3-1-12-28-18-19;/h1-4,7-8,12-13,17-18H,5-6,9-11,14-16H2;1H
InChIKeyZGYYJJRHWSTMDX-UHFFFAOYSA-N
XLogP5.79
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride?
The IUPAC name of 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride (CID 45261073) is 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride.
What is the SMILES notation for 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride?
The canonical SMILES for 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride is Cl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CCc2cccnc2)CC1.
What is the InChIKey of 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride?
The InChIKey is ZGYYJJRHWSTMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3.ClH/c27-23-7-8-24-22(17-23)6-5-21-4-2-13-29-26(21)25(24)20-10-15-30(16-11-20)14-9-19-3-1-12-28-18-19;/h1-4,7-8,12-13,17-18H,5-6,9-11,14-16H2;1H.
What are the key properties of 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride?
13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride has a molecular weight of 452.43 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(2-pyridin-3-ylethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride is sourced from PubChem (CID 45261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).