[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone

C13H21N5O — CID 102679903

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(C)c1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n[nH]1
InChIInChI=1S/C13H21N5O/c1-8(2)11-15-12(17-16-11)13(19)18-6-9-4-3-5-14-10(9)7-18/h8-10,14H,3-7H2,1-2H3,(H,15,16,17)/t9-,10+/m0/s1
InChIKeyADLCMPBPIJUCMH-VHSXEESVSA-N
MW263.34 g/mol
LogP0.75
Rot. Bonds2

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 102679903) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID102679903
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(C)c1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n[nH]1
InChIInChI=1S/C13H21N5O/c1-8(2)11-15-12(17-16-11)13(19)18-6-9-4-3-5-14-10(9)7-18/h8-10,14H,3-7H2,1-2H3,(H,15,16,17)/t9-,10+/m0/s1
InChIKeyADLCMPBPIJUCMH-VHSXEESVSA-N
XLogP0.75
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone (CID 102679903) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone is CC(C)c1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)n[nH]1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is ADLCMPBPIJUCMH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21N5O/c1-8(2)11-15-12(17-16-11)13(19)18-6-9-4-3-5-14-10(9)7-18/h8-10,14H,3-7H2,1-2H3,(H,15,16,17)/t9-,10+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 263.34 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 102679903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).