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

C17H24N2O2 — CID 62503543

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C17H24N2O2/c1-11-3-6-16(21-2)15(7-11)17(20)19-9-12-4-5-14(18)8-13(12)10-19/h3,6-7,12-14H,4-5,8-10,18H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyWFPMDWLBCCSXOI-AMIUJLCOSA-N
MW288.39 g/mol
LogP2.20
Rot. Bonds2

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 62503543) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID62503543
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C17H24N2O2/c1-11-3-6-16(21-2)15(7-11)17(20)19-9-12-4-5-14(18)8-13(12)10-19/h3,6-7,12-14H,4-5,8-10,18H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyWFPMDWLBCCSXOI-AMIUJLCOSA-N
XLogP2.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
N-[(3-aminocyclopentyl)methyl]-2-methoxy-5-methylbenzamide
CID 106121411
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
CID 62307641
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107963486
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 43596086

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone (CID 62503543) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is WFPMDWLBCCSXOI-AMIUJLCOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-3-6-16(21-2)15(7-11)17(20)19-9-12-4-5-14(18)8-13(12)10-19/h3,6-7,12-14H,4-5,8-10,18H2,1-2H3/t12-,13+,14?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 288.39 g/mol, XLogP of 2.20, 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]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 62503543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).