[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

C16H19N5O — CID 121417327

IUPAC[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C16H19N5O/c22-16(20-10-6-12-5-7-17-14(12)11-20)13-3-1-2-4-15(13)21-18-8-9-19-21/h1-4,8-9,12,14,17H,5-7,10-11H2/t12-,14+/m1/s1
InChIKeyWPNJKRFWNAPGHY-OCCSQVGLSA-N
MW297.36 g/mol
LogP1.09
Rot. Bonds2

About [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121417327) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121417327
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C16H19N5O/c22-16(20-10-6-12-5-7-17-14(12)11-20)13-3-1-2-4-15(13)21-18-8-9-19-21/h1-4,8-9,12,14,17H,5-7,10-11H2/t12-,14+/m1/s1
InChIKeyWPNJKRFWNAPGHY-OCCSQVGLSA-N
XLogP1.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121417327) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CCN[C@H]2C1.
What is the InChIKey of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WPNJKRFWNAPGHY-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H19N5O/c22-16(20-10-6-12-5-7-17-14(12)11-20)13-3-1-2-4-15(13)21-18-8-9-19-21/h1-4,8-9,12,14,17H,5-7,10-11H2/t12-,14+/m1/s1.
What are the key properties of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 297.36 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121417327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).