2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H17Cl2N3 — CID 116519047

IUPAC2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClc1cc(Cl)c(CN2CCN3CCCC3C2)cn1
InChIInChI=1S/C13H17Cl2N3/c14-12-6-13(15)16-7-10(12)8-17-4-5-18-3-1-2-11(18)9-17/h6-7,11H,1-5,8-9H2
InChIKeyMQBAAQLBNVJZHW-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.67
Rot. Bonds2

About 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 116519047) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID116519047
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClc1cc(Cl)c(CN2CCN3CCCC3C2)cn1
InChIInChI=1S/C13H17Cl2N3/c14-12-6-13(15)16-7-10(12)8-17-4-5-18-3-1-2-11(18)9-17/h6-7,11H,1-5,8-9H2
InChIKeyMQBAAQLBNVJZHW-UHFFFAOYSA-N
XLogP2.67
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 116518981
[1-[(4,6-dichloro-3-pyridinyl)methyl]piperidin-3-yl]methanamine
CID 116519780
2-[(2-chloro-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78945351
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 116518828
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylazetidin-3-ol
CID 116519896
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
2,4-dichloro-5-[(4-methoxypiperidin-1-yl)methyl]pyridine
CID 116518803
2-[(3-methyl-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114702040

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 116519047) is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Clc1cc(Cl)c(CN2CCN3CCCC3C2)cn1.
What is the InChIKey of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MQBAAQLBNVJZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c14-12-6-13(15)16-7-10(12)8-17-4-5-18-3-1-2-11(18)9-17/h6-7,11H,1-5,8-9H2.
What are the key properties of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 286.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 116519047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).