[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone

C25H27N5O — CID 126745572

IUPAC[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone
SMILESCc1ccc(NC2CC3CCC2N(C(=O)c2ncccc2-c2ncccc2C)C3)nc1
InChIInChI=1S/C25H27N5O/c1-16-7-10-22(28-14-16)29-20-13-18-8-9-21(20)30(15-18)25(31)24-19(6-4-12-27-24)23-17(2)5-3-11-26-23/h3-7,10-12,14,18,20-21H,8-9,13,15H2,1-2H3,(H,28,29)
InChIKeyOOFRYWHYEZAKKG-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.26
Rot. Bonds4

About [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone

[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone (PubChem CID 126745572) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone
PubChem CID126745572
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone
SMILESCc1ccc(NC2CC3CCC2N(C(=O)c2ncccc2-c2ncccc2C)C3)nc1
InChIInChI=1S/C25H27N5O/c1-16-7-10-22(28-14-16)29-20-13-18-8-9-21(20)30(15-18)25(31)24-19(6-4-12-27-24)23-17(2)5-3-11-26-23/h3-7,10-12,14,18,20-21H,8-9,13,15H2,1-2H3,(H,28,29)
InChIKeyOOFRYWHYEZAKKG-UHFFFAOYSA-N
XLogP4.26
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The IUPAC name of [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone (CID 126745572) is [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone.
What is the SMILES notation for [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The canonical SMILES for [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone is Cc1ccc(NC2CC3CCC2N(C(=O)c2ncccc2-c2ncccc2C)C3)nc1.
What is the InChIKey of [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The InChIKey is OOFRYWHYEZAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-16-7-10-22(28-14-16)29-20-13-18-8-9-21(20)30(15-18)25(31)24-19(6-4-12-27-24)23-17(2)5-3-11-26-23/h3-7,10-12,14,18,20-21H,8-9,13,15H2,1-2H3,(H,28,29).
What are the key properties of [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone?
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone has a molecular weight of 413.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone is sourced from PubChem (CID 126745572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).