3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid

C19H20ClN3O2 — CID 70245911

IUPAC3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1cccc([C@@H]2C[C@H]3CNCCN3C2)c1-c1ccc(Cl)cn1
InChIInChI=1S/C19H20ClN3O2/c20-13-4-5-17(22-9-13)18-15(2-1-3-16(18)19(24)25)12-8-14-10-21-6-7-23(14)11-12/h1-5,9,12,14,21H,6-8,10-11H2,(H,24,25)/t12-,14+/m1/s1
InChIKeyRUSFBGPXJWMSLY-OCCSQVGLSA-N
MW357.84 g/mol
LogP2.86
Rot. Bonds3

About 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid

3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid (PubChem CID 70245911) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid
PubChem CID70245911
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1cccc([C@@H]2C[C@H]3CNCCN3C2)c1-c1ccc(Cl)cn1
InChIInChI=1S/C19H20ClN3O2/c20-13-4-5-17(22-9-13)18-15(2-1-3-16(18)19(24)25)12-8-14-10-21-6-7-23(14)11-12/h1-5,9,12,14,21H,6-8,10-11H2,(H,24,25)/t12-,14+/m1/s1
InChIKeyRUSFBGPXJWMSLY-OCCSQVGLSA-N
XLogP2.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid (CID 70245911) is 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid is O=C(O)c1cccc([C@@H]2C[C@H]3CNCCN3C2)c1-c1ccc(Cl)cn1.
What is the InChIKey of 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid?
The InChIKey is RUSFBGPXJWMSLY-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-13-4-5-17(22-9-13)18-15(2-1-3-16(18)19(24)25)12-8-14-10-21-6-7-23(14)11-12/h1-5,9,12,14,21H,6-8,10-11H2,(H,24,25)/t12-,14+/m1/s1.
What are the key properties of 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid?
3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid has a molecular weight of 357.84 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(5-chloro-2-pyridinyl)benzoic acid is sourced from PubChem (CID 70245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).