1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone

C10H16N6O — CID 102679645

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H16N6O/c17-10(6-16-7-12-13-14-16)15-4-8-2-1-3-11-9(8)5-15/h7-9,11H,1-6H2/t8-,9+/m0/s1
InChIKeyHTRRAQVDMHFEMD-DTWKUNHWSA-N
MW236.28 g/mol
LogP-1.12
Rot. Bonds2

About 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 102679645) has the molecular formula C10H16N6O and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID102679645
Molecular FormulaC10H16N6O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C10H16N6O/c17-10(6-16-7-12-13-14-16)15-4-8-2-1-3-11-9(8)5-15/h7-9,11H,1-6H2/t8-,9+/m0/s1
InChIKeyHTRRAQVDMHFEMD-DTWKUNHWSA-N
XLogP-1.12
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone (CID 102679645) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is HTRRAQVDMHFEMD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16N6O/c17-10(6-16-7-12-13-14-16)15-4-8-2-1-3-11-9(8)5-15/h7-9,11H,1-6H2/t8-,9+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 236.28 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 102679645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).