1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C13H21N5O — CID 43596058

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESNC1CC[C@@H]2CN(C(=O)CCn3cncn3)C[C@@H]2C1
InChIInChI=1S/C13H21N5O/c14-12-2-1-10-6-17(7-11(10)5-12)13(19)3-4-18-9-15-8-16-18/h8-12H,1-7,14H2/t10-,11+,12?/m1/s1
InChIKeyDGFFOVQNWRKVID-UBNQGINQSA-N
MW263.34 g/mol
LogP0.25
Rot. Bonds3

About 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 43596058) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID43596058
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESNC1CC[C@@H]2CN(C(=O)CCn3cncn3)C[C@@H]2C1
InChIInChI=1S/C13H21N5O/c14-12-2-1-10-6-17(7-11(10)5-12)13(19)3-4-18-9-15-8-16-18/h8-12H,1-7,14H2/t10-,11+,12?/m1/s1
InChIKeyDGFFOVQNWRKVID-UBNQGINQSA-N
XLogP0.25
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 43596058) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is NC1CC[C@@H]2CN(C(=O)CCn3cncn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is DGFFOVQNWRKVID-UBNQGINQSA-N. The full InChI is InChI=1S/C13H21N5O/c14-12-2-1-10-6-17(7-11(10)5-12)13(19)3-4-18-9-15-8-16-18/h8-12H,1-7,14H2/t10-,11+,12?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 43596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).