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

C17H25N3O — CID 43596235

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C17H25N3O/c1-19(2)16-5-3-4-12(9-16)17(21)20-10-13-6-7-15(18)8-14(13)11-20/h3-5,9,13-15H,6-8,10-11,18H2,1-2H3/t13-,14+,15?/m1/s1
InChIKeyLBVMIJINQRAQNZ-GNXJLENFSA-N
MW287.41 g/mol
LogP1.95
Rot. Bonds2

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 43596235) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID43596235
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C17H25N3O/c1-19(2)16-5-3-4-12(9-16)17(21)20-10-13-6-7-15(18)8-14(13)11-20/h3-5,9,13-15H,6-8,10-11,18H2,1-2H3/t13-,14+,15?/m1/s1
InChIKeyLBVMIJINQRAQNZ-GNXJLENFSA-N
XLogP1.95
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-cyclopropylpyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 156604295
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone
CID 63749321
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121022719
[3-(dimethylamino)phenyl]-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95293500
[3-(2-aminoethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 63767839
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone (CID 43596235) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is LBVMIJINQRAQNZ-GNXJLENFSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19(2)16-5-3-4-12(9-16)17(21)20-10-13-6-7-15(18)8-14(13)11-20/h3-5,9,13-15H,6-8,10-11,18H2,1-2H3/t13-,14+,15?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 287.41 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 43596235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).