5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C24H23ClN4O2 — CID 162656768

IUPAC5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccnc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN4O2/c25-18-6-8-22(9-7-18)31-23-5-1-3-17(11-23)14-28-15-21-12-20(28)16-29(21)24(30)27-19-4-2-10-26-13-19/h1-11,13,20-21H,12,14-16H2,(H,27,30)
InChIKeyPXPMVAKIOBVHIE-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.02
Rot. Bonds5

About 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 162656768) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID162656768
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccnc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN4O2/c25-18-6-8-22(9-7-18)31-23-5-1-3-17(11-23)14-28-15-21-12-20(28)16-29(21)24(30)27-19-4-2-10-26-13-19/h1-11,13,20-21H,12,14-16H2,(H,27,30)
InChIKeyPXPMVAKIOBVHIE-UHFFFAOYSA-N
XLogP5.02
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 162656768) is 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccnc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PXPMVAKIOBVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c25-18-6-8-22(9-7-18)31-23-5-1-3-17(11-23)14-28-15-21-12-20(28)16-29(21)24(30)27-19-4-2-10-26-13-19/h1-11,13,20-21H,12,14-16H2,(H,27,30).
What are the key properties of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 162656768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).