[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone

C17H24ClN5O — CID 134339970

IUPAC[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone
SMILESNc1cncc(Cl)c1N1CCC(C(=O)N2CN3CCC2CC3)CC1
InChIInChI=1S/C17H24ClN5O/c18-14-9-20-10-15(19)16(14)22-7-1-12(2-8-22)17(24)23-11-21-5-3-13(23)4-6-21/h9-10,12-13H,1-8,11,19H2
InChIKeyXFGMTEDVYAXLFP-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.80
Rot. Bonds2

About [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone

[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone (PubChem CID 134339970) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone.

Molecular Properties

Compound Name[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone
PubChem CID134339970
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone
SMILESNc1cncc(Cl)c1N1CCC(C(=O)N2CN3CCC2CC3)CC1
InChIInChI=1S/C17H24ClN5O/c18-14-9-20-10-15(19)16(14)22-7-1-12(2-8-22)17(24)23-11-21-5-3-13(23)4-6-21/h9-10,12-13H,1-8,11,19H2
InChIKeyXFGMTEDVYAXLFP-UHFFFAOYSA-N
XLogP1.80
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone?
The IUPAC name of [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone (CID 134339970) is [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone.
What is the SMILES notation for [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone?
The canonical SMILES for [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone is Nc1cncc(Cl)c1N1CCC(C(=O)N2CN3CCC2CC3)CC1.
What is the InChIKey of [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone?
The InChIKey is XFGMTEDVYAXLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O/c18-14-9-20-10-15(19)16(14)22-7-1-12(2-8-22)17(24)23-11-21-5-3-13(23)4-6-21/h9-10,12-13H,1-8,11,19H2.
What are the key properties of [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone?
[1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone has a molecular weight of 349.87 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-5-chloro-4-pyridinyl)piperidin-4-yl]-(1,3-diazabicyclo[2.2.2]octan-3-yl)methanone is sourced from PubChem (CID 134339970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).