1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone

C11H18N6O — CID 43596168

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone
SMILESNC1CC[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2C1
InChIInChI=1S/C11H18N6O/c12-10-2-1-8-4-16(5-9(8)3-10)11(18)6-17-7-13-14-15-17/h7-10H,1-6,12H2/t8-,9+,10?/m1/s1
InChIKeyGLWUOQFJLAKJNT-ZDGBYWQASA-N
MW250.31 g/mol
LogP-0.74
Rot. Bonds2

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

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 43596168) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID43596168
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone
SMILESNC1CC[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2C1
InChIInChI=1S/C11H18N6O/c12-10-2-1-8-4-16(5-9(8)3-10)11(18)6-17-7-13-14-15-17/h7-10H,1-6,12H2/t8-,9+,10?/m1/s1
InChIKeyGLWUOQFJLAKJNT-ZDGBYWQASA-N
XLogP-0.74
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-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

Related Compounds

1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
CID 56878819
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
CID 61235148
1-(4-amino-3-ethylpiperidin-1-yl)-2-(tetrazol-1-yl)ethanone
CID 81458198
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
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 133118804
(3R)-N-(cyclopropylmethyl)-1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94182054
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
2-(tetrazol-1-yl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154801
2-[1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
CID 55105139
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073

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]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone (CID 43596168) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone is NC1CC[C@@H]2CN(C(=O)Cn3cnnn3)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]-2-(tetrazol-1-yl)ethanone?
The InChIKey is GLWUOQFJLAKJNT-ZDGBYWQASA-N. The full InChI is InChI=1S/C11H18N6O/c12-10-2-1-8-4-16(5-9(8)3-10)11(18)6-17-7-13-14-15-17/h7-10H,1-6,12H2/t8-,9+,10?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 250.31 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 43596168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).