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

C16H30N2O — CID 43596223

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C16H30N2O/c1-2-3-4-5-6-7-16(19)18-11-13-8-9-15(17)10-14(13)12-18/h13-15H,2-12,17H2,1H3/t13-,14+,15?/m1/s1
InChIKeyTXDWRZJFHLUAQC-GNXJLENFSA-N
MW266.43 g/mol
LogP2.93
Rot. Bonds6

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

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one (PubChem CID 43596223) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
PubChem CID43596223
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C16H30N2O/c1-2-3-4-5-6-7-16(19)18-11-13-8-9-15(17)10-14(13)12-18/h13-15H,2-12,17H2,1H3/t13-,14+,15?/m1/s1
InChIKeyTXDWRZJFHLUAQC-GNXJLENFSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
CID 55091550
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)nonan-1-one
CID 65427706
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420

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]octan-1-one?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one (CID 43596223) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one is CCCCCCCC(=O)N1C[C@H]2CCC(N)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]octan-1-one?
The InChIKey is TXDWRZJFHLUAQC-GNXJLENFSA-N. The full InChI is InChI=1S/C16H30N2O/c1-2-3-4-5-6-7-16(19)18-11-13-8-9-15(17)10-14(13)12-18/h13-15H,2-12,17H2,1H3/t13-,14+,15?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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]octan-1-one is sourced from PubChem (CID 43596223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).