3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone

C13H15Cl2N3O — CID 114917996

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCN2CCCC2C1
InChIInChI=1S/C13H15Cl2N3O/c14-11-7-16-12(15)6-10(11)13(19)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2
InChIKeyXHJHZWULMAMSOX-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.31
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone (PubChem CID 114917996) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
PubChem CID114917996
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCN2CCCC2C1
InChIInChI=1S/C13H15Cl2N3O/c14-11-7-16-12(15)6-10(11)13(19)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2
InChIKeyXHJHZWULMAMSOX-UHFFFAOYSA-N
XLogP2.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone 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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
(2,5-dichloro-4-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 114918674
2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 114918779
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 114923470
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
(2,5-dichloro-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668644
(2,5-dichloro-4-pyridinyl)-(4-fluoropiperidin-1-yl)methanone
CID 172648288
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
(2-amino-5-chloro-4-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 114923213
(2,5-dichloro-4-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 114917342

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone (CID 114917996) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone is O=C(c1cc(Cl)ncc1Cl)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
The InChIKey is XHJHZWULMAMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c14-11-7-16-12(15)6-10(11)13(19)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone has a molecular weight of 300.19 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone is sourced from PubChem (CID 114917996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).