[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

C22H23N7O — CID 123371247

IUPAC[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(NC2CC34CC3CN(C(=O)c3cc(C)cnc3-n3nccn3)C24)nc1
InChIInChI=1S/C22H23N7O/c1-13-3-4-18(23-10-13)27-17-9-22-8-15(22)12-28(19(17)22)21(30)16-7-14(2)11-24-20(16)29-25-5-6-26-29/h3-7,10-11,15,17,19H,8-9,12H2,1-2H3,(H,23,27)
InChIKeyPGCONACKERXYMM-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.39
Rot. Bonds4

About [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 123371247) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID123371247
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(NC2CC34CC3CN(C(=O)c3cc(C)cnc3-n3nccn3)C24)nc1
InChIInChI=1S/C22H23N7O/c1-13-3-4-18(23-10-13)27-17-9-22-8-15(22)12-28(19(17)22)21(30)16-7-14(2)11-24-20(16)29-25-5-6-26-29/h3-7,10-11,15,17,19H,8-9,12H2,1-2H3,(H,23,27)
InChIKeyPGCONACKERXYMM-UHFFFAOYSA-N
XLogP2.39
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 123371247) is [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is Cc1ccc(NC2CC34CC3CN(C(=O)c3cc(C)cnc3-n3nccn3)C24)nc1.
What is the InChIKey of [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is PGCONACKERXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-13-3-4-18(23-10-13)27-17-9-22-8-15(22)12-28(19(17)22)21(30)16-7-14(2)11-24-20(16)29-25-5-6-26-29/h3-7,10-11,15,17,19H,8-9,12H2,1-2H3,(H,23,27).
What are the key properties of [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 401.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 123371247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).