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

C26H26ClN3O — CID 10094317

IUPAC13-chloro-2-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCOc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H26ClN3O/c1-31-24-9-4-18(16-29-24)17-30-13-10-19(11-14-30)25-23-8-7-22(27)15-21(23)6-5-20-3-2-12-28-26(20)25/h2-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1H3
InChIKeyCUTBZCOOVOTXKX-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.34
Rot. Bonds3

About 13-chloro-2-[1-[(6-methoxy-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-methoxy-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 10094317) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 13-chloro-2-[1-[(6-methoxy-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-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10094317
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name13-chloro-2-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCOc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H26ClN3O/c1-31-24-9-4-18(16-29-24)17-30-13-10-19(11-14-30)25-23-8-7-22(27)15-21(23)6-5-20-3-2-12-28-26(20)25/h2-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1H3
InChIKeyCUTBZCOOVOTXKX-UHFFFAOYSA-N
XLogP5.34
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-chloro-2-[1-[(6-methoxy-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-[(6-methoxy-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-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10094317) is 13-chloro-2-[1-[(6-methoxy-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-methoxy-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-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is COc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.
What is the InChIKey of 13-chloro-2-[1-[(6-methoxy-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 CUTBZCOOVOTXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-31-24-9-4-18(16-29-24)17-30-13-10-19(11-14-30)25-23-8-7-22(27)15-21(23)6-5-20-3-2-12-28-26(20)25/h2-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1H3.
What are the key properties of 13-chloro-2-[1-[(6-methoxy-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-methoxy-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 431.97 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-[(6-methoxy-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 10094317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).