2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol

C8H16N2O2 — CID 123860394

IUPAC2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol
SMILESOC1CC2CNC(O)CCN2C1
InChIInChI=1S/C8H16N2O2/c11-7-3-6-4-9-8(12)1-2-10(6)5-7/h6-9,11-12H,1-5H2
InChIKeyYLVQNGMFCJMTEX-UHFFFAOYSA-N
MW172.23 g/mol
LogP-1.27
Rot. Bonds

About 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol

2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol (PubChem CID 123860394) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol.

Molecular Properties

Compound Name2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol
PubChem CID123860394
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol
SMILESOC1CC2CNC(O)CCN2C1
InChIInChI=1S/C8H16N2O2/c11-7-3-6-4-9-8(12)1-2-10(6)5-7/h6-9,11-12H,1-5H2
InChIKeyYLVQNGMFCJMTEX-UHFFFAOYSA-N
XLogP-1.27
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol 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

(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol
CID 131022422
1-(azetidin-3-yl)pyrrolidin-3-ol
CID 55278856
(3R,7R,8aR)-3-(2-hydroxyethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
CID 95735324
(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
CID 54775558
1-azabicyclo[3.1.0]hexan-3-ol
CID 178124587
1-pyrrolidin-3-ylpyrrolidin-3-ol
CID 53407971
2-(disulfanyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 123553604
(3S)-1-cyclopentylpyrrolidin-3-ol
CID 58155463
(1S,6S,8S)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol
CID 14655858
1-(3-hydroxycyclobutyl)piperidin-4-ol
CID 67281324
(3S)-1-(3,5-dimethylcyclohexyl)pyrrolidin-3-ol
CID 79031190
(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
CID 92759328

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol?
The IUPAC name of 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol (CID 123860394) is 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol.
What is the SMILES notation for 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol?
The canonical SMILES for 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol is OC1CC2CNC(O)CCN2C1.
What is the InChIKey of 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol?
The InChIKey is YLVQNGMFCJMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c11-7-3-6-4-9-8(12)1-2-10(6)5-7/h6-9,11-12H,1-5H2.
What are the key properties of 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol?
2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol has a molecular weight of 172.23 g/mol, XLogP of -1.27, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-3,8-diol is sourced from PubChem (CID 123860394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).