1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone

C18H24N4O — CID 95157630

IUPAC1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone
SMILESCc1cccn2cc(CC(=O)N3CCCN4CCC[C@H]4C3)nc12
InChIInChI=1S/C18H24N4O/c1-14-5-2-8-22-12-15(19-18(14)22)11-17(23)21-10-4-9-20-7-3-6-16(20)13-21/h2,5,8,12,16H,3-4,6-7,9-11,13H2,1H3/t16-/m0/s1
InChIKeyGUOXGJIJANXBGI-INIZCTEOSA-N
MW312.42 g/mol
LogP1.88
Rot. Bonds2

About 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone

1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone (PubChem CID 95157630) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone
PubChem CID95157630
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone
SMILESCc1cccn2cc(CC(=O)N3CCCN4CCC[C@H]4C3)nc12
InChIInChI=1S/C18H24N4O/c1-14-5-2-8-22-12-15(19-18(14)22)11-17(23)21-10-4-9-20-7-3-6-16(20)13-21/h2,5,8,12,16H,3-4,6-7,9-11,13H2,1H3/t16-/m0/s1
InChIKeyGUOXGJIJANXBGI-INIZCTEOSA-N
XLogP1.88
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone with MolForge

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Related Compounds

2-imidazo[1,2-a]pyridin-2-yl-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313099
2-(8-methylimidazo[1,2-a]pyridin-2-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95353457
methyl 3-fluoro-1-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetyl]pyrrolidine-3-carboxylate
CID 154749622
[3-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 167786897
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-methylphenyl)piperidine-1-carboxamide
CID 119066687
(3R)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-methylphenyl)piperidine-1-carboxamide
CID 126438496
methyl 3-[[1-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetyl]piperidin-4-yl]amino]benzoate
CID 71913186
1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 95341898
2-(8-methylimidazo[1,2-a]pyridin-2-yl)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 56778826
1-[(2R)-2-[(2R)-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761952
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]cyclohexanecarboxamide
CID 3244515
8-methyl-2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 4702012

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The IUPAC name of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone (CID 95157630) is 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The canonical SMILES for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone is Cc1cccn2cc(CC(=O)N3CCCN4CCC[C@H]4C3)nc12.
What is the InChIKey of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
The InChIKey is GUOXGJIJANXBGI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-5-2-8-22-12-15(19-18(14)22)11-17(23)21-10-4-9-20-7-3-6-16(20)13-21/h2,5,8,12,16H,3-4,6-7,9-11,13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone?
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone has a molecular weight of 312.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone is sourced from PubChem (CID 95157630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).