3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one

C18H22N4O2 — CID 169170579

IUPAC3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one
SMILESCc1ccc2[nH]nc(C(=O)N3CCC(=O)N4CCCC4CC3)c2c1
InChIInChI=1S/C18H22N4O2/c1-12-4-5-15-14(11-12)17(20-19-15)18(24)21-9-6-13-3-2-8-22(13)16(23)7-10-21/h4-5,11,13H,2-3,6-10H2,1H3,(H,19,20)
InChIKeyWEYFBRZDTTVAFT-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds1

About 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one

3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one (PubChem CID 169170579) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one.

Molecular Properties

Compound Name3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one
PubChem CID169170579
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one
SMILESCc1ccc2[nH]nc(C(=O)N3CCC(=O)N4CCCC4CC3)c2c1
InChIInChI=1S/C18H22N4O2/c1-12-4-5-15-14(11-12)17(20-19-15)18(24)21-9-6-13-3-2-8-22(13)16(23)7-10-21/h4-5,11,13H,2-3,6-10H2,1H3,(H,19,20)
InChIKeyWEYFBRZDTTVAFT-UHFFFAOYSA-N
XLogP2.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one with MolForge

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 124698924
(3S)-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
CID 124698920
(5-methyl-1H-indazol-3-yl)-morpholin-4-ylmethanone
CID 78869833
2-[4-(5-methyl-1H-indazole-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 78868399
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide
CID 56894877
(5-methyl-1H-indazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 78859047
1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 71912055
(5-methyl-1H-indazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 78858969
(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
CID 131993361
[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 95212418
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 124693208
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78858955

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one?
The IUPAC name of 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one (CID 169170579) is 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one.
What is the SMILES notation for 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one?
The canonical SMILES for 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one is Cc1ccc2[nH]nc(C(=O)N3CCC(=O)N4CCCC4CC3)c2c1.
What is the InChIKey of 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one?
The InChIKey is WEYFBRZDTTVAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-5-15-14(11-12)17(20-19-15)18(24)21-9-6-13-3-2-8-22(13)16(23)7-10-21/h4-5,11,13H,2-3,6-10H2,1H3,(H,19,20).
What are the key properties of 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one?
3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one has a molecular weight of 326.40 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one is sourced from PubChem (CID 169170579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).