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

C26H26ClN3 — CID 10070478

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
SMILESCc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H26ClN3/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
InChIKeyAEHGTZRFVOZVLJ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.63
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

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 (PubChem CID 10070478) has the molecular formula C26H26ClN3 and a molecular weight of 415.97 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.

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
PubChem CID10070478
Molecular FormulaC26H26ClN3
Molecular Weight415.97 g/mol
Exact Mass415.18
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
SMILESCc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H26ClN3/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
InChIKeyAEHGTZRFVOZVLJ-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-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 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?
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 (CID 10070478) 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.
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?
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 is Cc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.
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?
The InChIKey is AEHGTZRFVOZVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3/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.
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?
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 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-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 is sourced from PubChem (CID 10070478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).