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

C17H24N2O — CID 43596222

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O/c1-2-12-3-5-13(6-4-12)17(20)19-10-14-7-8-16(18)9-15(14)11-19/h3-6,14-16H,2,7-11,18H2,1H3/t14-,15+,16?/m1/s1
InChIKeyOWPYGLNQHINZFO-YSPPHNQVSA-N
MW272.39 g/mol
LogP2.45
Rot. Bonds2

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone (PubChem CID 43596222) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
PubChem CID43596222
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O/c1-2-12-3-5-13(6-4-12)17(20)19-10-14-7-8-16(18)9-15(14)11-19/h3-6,14-16H,2,7-11,18H2,1H3/t14-,15+,16?/m1/s1
InChIKeyOWPYGLNQHINZFO-YSPPHNQVSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598536
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone
CID 63749321
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
CID 43596235
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
CID 121200689
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 133115424
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62503543
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
CID 106688428

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone (CID 43596222) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone?
The InChIKey is OWPYGLNQHINZFO-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-12-3-5-13(6-4-12)17(20)19-10-14-7-8-16(18)9-15(14)11-19/h3-6,14-16H,2,7-11,18H2,1H3/t14-,15+,16?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 43596222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).