2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

C19H25N5O — CID 56817506

IUPAC2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C19H25N5O/c1-14-8-9-15(13-20-14)12-18(25)23-11-5-6-16(23)19-22-21-17-7-3-2-4-10-24(17)19/h8-9,13,16H,2-7,10-12H2,1H3
InChIKeyAHPQMLDBGUAMEA-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.61
Rot. Bonds3

About 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56817506) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID56817506
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C19H25N5O/c1-14-8-9-15(13-20-14)12-18(25)23-11-5-6-16(23)19-22-21-17-7-3-2-4-10-24(17)19/h8-9,13,16H,2-7,10-12H2,1H3
InChIKeyAHPQMLDBGUAMEA-UHFFFAOYSA-N
XLogP2.61
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (CID 56817506) is 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCC2c2nnc3n2CCCCC3)cn1.
What is the InChIKey of 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AHPQMLDBGUAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-8-9-15(13-20-14)12-18(25)23-11-5-6-16(23)19-22-21-17-7-3-2-4-10-24(17)19/h8-9,13,16H,2-7,10-12H2,1H3.
What are the key properties of 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56817506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).