1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H18ClN3 — CID 102681930

IUPAC1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1cnccc1CN1CCCC2CNCC21
InChIInChI=1S/C13H18ClN3/c14-12-7-15-4-3-11(12)9-17-5-1-2-10-6-16-8-13(10)17/h3-4,7,10,13,16H,1-2,5-6,8-9H2
InChIKeyVIDBOASYXHCXAT-UHFFFAOYSA-N
MW251.76 g/mol
LogP1.92
Rot. Bonds2

About 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681930) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681930
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1cnccc1CN1CCCC2CNCC21
InChIInChI=1S/C13H18ClN3/c14-12-7-15-4-3-11(12)9-17-5-1-2-10-6-16-8-13(10)17/h3-4,7,10,13,16H,1-2,5-6,8-9H2
InChIKeyVIDBOASYXHCXAT-UHFFFAOYSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

2-[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339522
1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681499
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681260
1-[(3-propan-2-ylimidazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678053
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
CID 80671260
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine
CID 114220875
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003
1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678031
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681930) is 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Clc1cnccc1CN1CCCC2CNCC21.
What is the InChIKey of 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VIDBOASYXHCXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-12-7-15-4-3-11(12)9-17-5-1-2-10-6-16-8-13(10)17/h3-4,7,10,13,16H,1-2,5-6,8-9H2.
What are the key properties of 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).