1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C26H27ClN2O — CID 56848265

IUPAC1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc(C23CCN(CC2)Cc2cc(OCCCc4cccnc4)ccc23)cc1
InChIInChI=1S/C26H27ClN2O/c27-23-7-5-22(6-8-23)26-11-14-29(15-12-26)19-21-17-24(9-10-25(21)26)30-16-2-4-20-3-1-13-28-18-20/h1,3,5-10,13,17-18H,2,4,11-12,14-16,19H2
InChIKeyLITXWCJWLOYNDV-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.64
Rot. Bonds6

About 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848265) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848265
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc(C23CCN(CC2)Cc2cc(OCCCc4cccnc4)ccc23)cc1
InChIInChI=1S/C26H27ClN2O/c27-23-7-5-22(6-8-23)26-11-14-29(15-12-26)19-21-17-24(9-10-25(21)26)30-16-2-4-20-3-1-13-28-18-20/h1,3,5-10,13,17-18H,2,4,11-12,14-16,19H2
InChIKeyLITXWCJWLOYNDV-UHFFFAOYSA-N
XLogP5.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848265) is 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is Clc1ccc(C23CCN(CC2)Cc2cc(OCCCc4cccnc4)ccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is LITXWCJWLOYNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c27-23-7-5-22(6-8-23)26-11-14-29(15-12-26)19-21-17-24(9-10-25(21)26)30-16-2-4-20-3-1-13-28-18-20/h1,3,5-10,13,17-18H,2,4,11-12,14-16,19H2.
What are the key properties of 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 418.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(3-pyridin-3-ylpropoxy)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).