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

C11H20N2O — CID 63150721

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
SMILESO=CCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H20N2O/c14-9-3-6-12-5-2-8-13-7-1-4-11(13)10-12/h9,11H,1-8,10H2
InChIKeyZDNGLXKJRDLIFE-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.75
Rot. Bonds3

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal (PubChem CID 63150721) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
PubChem CID63150721
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
SMILESO=CCCN1CCCN2CCCC2C1
InChIInChI=1S/C11H20N2O/c14-9-3-6-12-5-2-8-13-7-1-4-11(13)10-12/h9,11H,1-8,10H2
InChIKeyZDNGLXKJRDLIFE-UHFFFAOYSA-N
XLogP0.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal 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-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
2-(2-methylsulfanylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 112733964
3-(4-cyclopropylpiperazin-1-yl)propanal
CID 63039588
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
CID 63151182
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
2-(2-azidoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63150601
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
CID 55165795
2-(2-ethylsulfonylethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114112222
2-(2-chloroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 159084845

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal (CID 63150721) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal is O=CCCN1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal?
The InChIKey is ZDNGLXKJRDLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c14-9-3-6-12-5-2-8-13-7-1-4-11(13)10-12/h9,11H,1-8,10H2.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal has a molecular weight of 196.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal is sourced from PubChem (CID 63150721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).