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

C22H24Cl2N2 — CID 71723162

IUPAC13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24Cl2N2/c23-10-2-12-26-13-8-16(9-14-26)21-20-7-6-19(24)15-18(20)5-4-17-3-1-11-25-22(17)21/h1,3,6-7,11,15H,2,4-5,8-10,12-14H2
InChIKeyIVSKWKPZQWHWKL-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.36
Rot. Bonds3

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

13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 71723162) has the molecular formula C22H24Cl2N2 and a molecular weight of 387.35 g/mol. Its IUPAC name is 13-chloro-2-[1-(3-chloropropyl)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-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID71723162
Molecular FormulaC22H24Cl2N2
Molecular Weight387.35 g/mol
Exact Mass386.13
IUPAC Name13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24Cl2N2/c23-10-2-12-26-13-8-16(9-14-26)21-20-7-6-19(24)15-18(20)5-4-17-3-1-11-25-22(17)21/h1,3,6-7,11,15H,2,4-5,8-10,12-14H2
InChIKeyIVSKWKPZQWHWKL-UHFFFAOYSA-N
XLogP5.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 13-chloro-2-[1-(3-chloropropyl)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-(3-chloropropyl)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-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 71723162) is 13-chloro-2-[1-(3-chloropropyl)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-(3-chloropropyl)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-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is ClCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is IVSKWKPZQWHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2/c23-10-2-12-26-13-8-16(9-14-26)21-20-7-6-19(24)15-18(20)5-4-17-3-1-11-25-22(17)21/h1,3,6-7,11,15H,2,4-5,8-10,12-14H2.
What are the key properties of 13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(3-chloropropyl)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 387.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(3-chloropropyl)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 71723162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).