[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22N8O — CID 90412570

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2cnc4ccccc4n2)C3)n1
InChIInChI=1S/C23H22N8O/c1-14-6-8-20(31-25-10-11-26-31)22(27-14)23(32)30-15-7-9-19(30)18(12-15)29-21-13-24-16-4-2-3-5-17(16)28-21/h2-6,8,10-11,13,15,18-19H,7,9,12H2,1H3,(H,28,29)
InChIKeyCSASZLQIJMDWMO-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.77
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412570) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412570
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2cnc4ccccc4n2)C3)n1
InChIInChI=1S/C23H22N8O/c1-14-6-8-20(31-25-10-11-26-31)22(27-14)23(32)30-15-7-9-19(30)18(12-15)29-21-13-24-16-4-2-3-5-17(16)28-21/h2-6,8,10-11,13,15,18-19H,7,9,12H2,1H3,(H,28,29)
InChIKeyCSASZLQIJMDWMO-UHFFFAOYSA-N
XLogP2.77
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412570) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(Nc2cnc4ccccc4n2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is CSASZLQIJMDWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-14-6-8-20(31-25-10-11-26-31)22(27-14)23(32)30-15-7-9-19(30)18(12-15)29-21-13-24-16-4-2-3-5-17(16)28-21/h2-6,8,10-11,13,15,18-19H,7,9,12H2,1H3,(H,28,29).
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 426.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).