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

C26H27Cl2N3 — CID 45261074

IUPAC13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
SMILESCc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.Cl
InChIInChI=1S/C26H26ClN3.ClH/c1-18-4-5-19(16-29-18)17-30-13-10-20(11-14-30)25-24-9-8-23(27)15-22(24)7-6-21-3-2-12-28-26(21)25;/h2-5,8-9,12,15-16H,6-7,10-11,13-14,17H2,1H3;1H
InChIKeyXGPHOKDXSSYHQX-UHFFFAOYSA-N
MW452.43 g/mol
LogP6.06
Rot. Bonds2

About 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride (PubChem CID 45261074) has the molecular formula C26H27Cl2N3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
PubChem CID45261074
Molecular FormulaC26H27Cl2N3
Molecular Weight452.43 g/mol
Exact Mass451.16
IUPAC Name13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride
SMILESCc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.Cl
InChIInChI=1S/C26H26ClN3.ClH/c1-18-4-5-19(16-29-18)17-30-13-10-20(11-14-30)25-24-9-8-23(27)15-22(24)7-6-21-3-2-12-28-26(21)25;/h2-5,8-9,12,15-16H,6-7,10-11,13-14,17H2,1H3;1H
InChIKeyXGPHOKDXSSYHQX-UHFFFAOYSA-N
XLogP6.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride (CID 45261074) is 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride is Cc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.Cl.
What is the InChIKey of 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;hydrochloride?
The InChIKey is XGPHOKDXSSYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3.ClH/c1-18-4-5-19(16-29-18)17-30-13-10-20(11-14-30)25-24-9-8-23(27)15-22(24)7-6-21-3-2-12-28-26(21)25;/h2-5,8-9,12,15-16H,6-7,10-11,13-14,17H2,1H3;1H.
What are the key properties of 13-chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]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-[(6-methyl-3-pyridinyl)methyl]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 6.06, 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-[(6-methyl-3-pyridinyl)methyl]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 45261074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).