13-chloro-2-[1-[(4-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 11742610

IUPAC13-chloro-2-[1-[(4-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1ccncc1CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H26ClN3/c1-18-8-12-28-16-22(18)17-30-13-9-19(10-14-30)25-24-7-6-23(27)15-21(24)5-4-20-3-2-11-29-26(20)25/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1H3
InChIKeyXPQNTXBVLBUXAM-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.63
Rot. Bonds2

About 13-chloro-2-[1-[(4-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-[(4-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 11742610) has the molecular formula C26H26ClN3 and a molecular weight of 415.97 g/mol. Its IUPAC name is 13-chloro-2-[1-[(4-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-[(4-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 CID11742610
Molecular FormulaC26H26ClN3
Molecular Weight415.97 g/mol
Exact Mass415.18
IUPAC Name13-chloro-2-[1-[(4-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1ccncc1CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H26ClN3/c1-18-8-12-28-16-22(18)17-30-13-9-19(10-14-30)25-24-7-6-23(27)15-21(24)5-4-20-3-2-11-29-26(20)25/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1H3
InChIKeyXPQNTXBVLBUXAM-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-[(4-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[(4-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-[(4-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 11742610) is 13-chloro-2-[1-[(4-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-[(4-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-[(4-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 Cc1ccncc1CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[1-[(4-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 XPQNTXBVLBUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3/c1-18-8-12-28-16-22(18)17-30-13-9-19(10-14-30)25-24-7-6-23(27)15-21(24)5-4-20-3-2-11-29-26(20)25/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14,17H2,1H3.
What are the key properties of 13-chloro-2-[1-[(4-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-[(4-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-[(4-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 11742610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).