[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C17H24N6O — CID 138808781

IUPAC[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C17H24N6O/c1-20-8-4-6-14(20)16(24)21-9-5-10-22(13-12-21)17-19-18-15-7-2-3-11-23(15)17/h2-3,7,11,14H,4-6,8-10,12-13H2,1H3/t14-/m0/s1
InChIKeyQHFCEVSHRKWAST-AWEZNQCLSA-N
MW328.42 g/mol
LogP0.86
Rot. Bonds2

About [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138808781) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138808781
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C17H24N6O/c1-20-8-4-6-14(20)16(24)21-9-5-10-22(13-12-21)17-19-18-15-7-2-3-11-23(15)17/h2-3,7,11,14H,4-6,8-10,12-13H2,1H3/t14-/m0/s1
InChIKeyQHFCEVSHRKWAST-AWEZNQCLSA-N
XLogP0.86
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 53203453
[4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone
CID 95114862
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203469
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203405
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 87054141
[2-(imidazo[1,2-a]pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 166373446
2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
CID 53203462
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
3-phenyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]propan-1-one
CID 83278566
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 138808781) is [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is CN1CCC[C@H]1C(=O)N1CCCN(c2nnc3ccccn23)CC1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QHFCEVSHRKWAST-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N6O/c1-20-8-4-6-14(20)16(24)21-9-5-10-22(13-12-21)17-19-18-15-7-2-3-11-23(15)17/h2-3,7,11,14H,4-6,8-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138808781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).