[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone

C25H21Cl2N3O — CID 10026765

IUPAC[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H21Cl2N3O/c26-20-6-7-21-18(14-20)4-3-17-2-1-11-28-24(17)23(21)16-9-12-30(13-10-16)25(31)19-5-8-22(27)29-15-19/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2
InChIKeyMSPLSAFMMGFKES-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.62
Rot. Bonds1

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone (PubChem CID 10026765) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone
PubChem CID10026765
Molecular FormulaC25H21Cl2N3O
Molecular Weight450.37 g/mol
Exact Mass449.11
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H21Cl2N3O/c26-20-6-7-21-18(14-20)4-3-17-2-1-11-28-24(17)23(21)16-9-12-30(13-10-16)25(31)19-5-8-22(27)29-15-19/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2
InChIKeyMSPLSAFMMGFKES-UHFFFAOYSA-N
XLogP5.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone with MolForge

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Related Compounds

Boscalid
CID 213013
Rupatadine
CID 133017
Sch 37370
CID 60680
Sch 40338
CID 9950564
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](5-methyl-3-pyridinyl)methanone
CID 10365366
N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CID 67120985
Sch-44342
CID 9845545
8-(3-Chlorophenyl)-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-5-one
CID 19700663
Rupatadine Fumarate
CID 6449107
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidin-1-yl)-2-oxoethyl]-1-oxidopyridin-1-ium
CID 10052548
8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 3350112

Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone?
The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone (CID 10026765) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone?
The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone is O=C(c1ccc(Cl)nc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone?
The InChIKey is MSPLSAFMMGFKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c26-20-6-7-21-18(14-20)4-3-17-2-1-11-28-24(17)23(21)16-9-12-30(13-10-16)25(31)19-5-8-22(27)29-15-19/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2.
What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone?
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone has a molecular weight of 450.37 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 10026765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).