1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone

C14H26N4O — CID 55166951

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H26N4O/c19-14(12-16-9-4-15-5-10-16)18-8-2-7-17-6-1-3-13(17)11-18/h13,15H,1-12H2
InChIKeyPGIMBCYOLAMQHR-UHFFFAOYSA-N
MW266.39 g/mol
LogP-0.41
Rot. Bonds2

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone (PubChem CID 55166951) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
PubChem CID55166951
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H26N4O/c19-14(12-16-9-4-15-5-10-16)18-8-2-7-17-6-1-3-13(17)11-18/h13,15H,1-12H2
InChIKeyPGIMBCYOLAMQHR-UHFFFAOYSA-N
XLogP-0.41
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 79937729
(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
CID 81125395
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
1-(3-piperazin-1-ylpiperidin-1-yl)pentan-1-one
CID 115270004
2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889
2-methyl-2-[1-(2-piperazin-1-ylacetyl)piperidin-3-yl]propanoic acid
CID 83199263
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324412
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 55169216

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone (CID 55166951) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone is O=C(CN1CCNCC1)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone?
The InChIKey is PGIMBCYOLAMQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c19-14(12-16-9-4-15-5-10-16)18-8-2-7-17-6-1-3-13(17)11-18/h13,15H,1-12H2.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone has a molecular weight of 266.39 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone is sourced from PubChem (CID 55166951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).