13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

C26H22ClN3O2 — CID 22621912

IUPAC13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
SMILESO=C1Cc2cc(Cl)ccc2C(=C2CCN(C(=O)Cc3cccnc3)CC2)c2ncccc21
InChIInChI=1S/C26H22ClN3O2/c27-20-5-6-21-19(14-20)15-23(31)22-4-2-10-29-26(22)25(21)18-7-11-30(12-8-18)24(32)13-17-3-1-9-28-16-17/h1-6,9-10,14,16H,7-8,11-13,15H2
InChIKeyZOKAHLNTJHPCCQ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.54
Rot. Bonds2

About 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one (PubChem CID 22621912) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one.

Molecular Properties

Compound Name13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
PubChem CID22621912
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
SMILESO=C1Cc2cc(Cl)ccc2C(=C2CCN(C(=O)Cc3cccnc3)CC2)c2ncccc21
InChIInChI=1S/C26H22ClN3O2/c27-20-5-6-21-19(14-20)15-23(31)22-4-2-10-29-26(22)25(21)18-7-11-30(12-8-18)24(32)13-17-3-1-9-28-16-17/h1-6,9-10,14,16H,7-8,11-13,15H2
InChIKeyZOKAHLNTJHPCCQ-UHFFFAOYSA-N
XLogP4.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one?
The IUPAC name of 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one (CID 22621912) is 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one.
What is the SMILES notation for 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one?
The canonical SMILES for 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one is O=C1Cc2cc(Cl)ccc2C(=C2CCN(C(=O)Cc3cccnc3)CC2)c2ncccc21.
What is the InChIKey of 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one?
The InChIKey is ZOKAHLNTJHPCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-20-5-6-21-19(14-20)15-23(31)22-4-2-10-29-26(22)25(21)18-7-11-30(12-8-18)24(32)13-17-3-1-9-28-16-17/h1-6,9-10,14,16H,7-8,11-13,15H2.
What are the key properties of 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one?
13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one has a molecular weight of 443.93 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one is sourced from PubChem (CID 22621912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).